Ascididemin
AlkaPlorer ID: AK099739
Synonym: None
IUPAC Name: 2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1,3,5,7,9(21),10,12,14(19),15,17-decaen-20-one
Structure
SMILES: O=C1C2=CC=CN=C2C2=NC=CC3=C4C=CC=CC4=NC1=C23
InChI: InChI=1S/C18H9N3O/c22-18-12-5-3-8-19-15(12)16-14-11(7-9-20-16)10-4-1-2-6-13(10)21-17(14)18/h1-9H
InChIKey: BTAIBIXHXSXUFN-UHFFFAOYSA-N
Reference
Pharmacologically Active Metabolites from Symbiotic Microalgae in Okinawan Marine Invertebrates
PubChem CID: 189219
CAS: 114622-04-7
LOTUS: LTS0193682
SuperNatural Ⅲ: SN0034633
COCONUT: CNP0238397
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cystodytes dellechiajei | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 283.29
TPSA？: 55.74
MolLogP？: 3.389400000000001
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Amorphotheca resinae | Amorphotheca resinae | Excess zone radius | 10.0 | mM | 10.1016/0960-894X(95)00106-4 |
| Bacillus subtilis | Bacillus subtilis | Excess zone radius | 14.0 | mM | 10.1016/0960-894X(95)00106-4 |
| Candida albicans | Candida albicans | Excess zone radius | 11.0 | mM | 10.1016/0960-894X(95)00106-4 |
| Chlorocebus aethiops | BSC-1 | Excess zone radius | 4.5 | mM | 10.1016/0960-894X(95)00106-4 |
| Chlorocebus sabaeus | Vero | IC50 | 0.04 | ug.mL-1 | 10.1016/j.bmcl.2005.06.010 |
| Chlorocebus sabaeus | Vero | IC50 | 140.0 | nM | 10.1016/j.ejmech.2011.12.029 |
| Chlorocebus sabaeus | Vero | IC50 | 140.0 | nM | 10.1016/j.ejmech.2017.06.005 |
| Chlorocebus sabaeus | Vero | Selectivity | 0.4 | None | 10.1016/j.bmcl.2005.06.010 |
| Cricetulus griseus | CHO | HF | 10.0 | None | 10.1016/0960-894X(95)00106-4 |
| Cricetulus griseus | CHO | HF2 | 1.0 | None | 10.1016/0960-894X(95)00106-4 |
| Cricetulus griseus | CHO | IC50 | 30.0 | nM | 10.1016/0960-894X(95)00106-4 |
| Cricetulus griseus | CHO | IC50 | 300.0 | nM | 10.1016/0960-894X(95)00106-4 |
| Escherichia coli | Escherichia coli | Excess zone radius | 10.0 | mM | 10.1016/0960-894X(95)00106-4 |
| Escherichia coli | Escherichia coli | MIC | 200.0 | nM | 10.1021/np900751k |
| Homo sapiens | 786-0 | GI50 | 751.62 | nM | None |
| Homo sapiens | A-375 | IC50 | 380.0 | nM | 10.1021/np400284z |
| Homo sapiens | A-427 | IC50 | 60.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | A498 | GI50 | 269.77 | nM | None |
| Homo sapiens | A549 | GI50 | 255.27 | nM | None |
| Homo sapiens | A549 | IC50 | 200.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | ACHN | GI50 | 37.07 | nM | None |
| Homo sapiens | BT-549 | GI50 | 168.66 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 214.78 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 501.19 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 1986.09 | nM | None |
| Homo sapiens | DNA topoisomerase II alpha | IC50 | 1376.0 | nM | 10.1007/s00044-013-0496-5 |
| Homo sapiens | DU-145 | GI50 | 62.09 | nM | None |
| Homo sapiens | EKVX | GI50 | 912.01 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 35.16 | nM | None |
| Homo sapiens | HCT-116 | IC50 | 250.0 | nM | 10.1021/np400284z |
| Homo sapiens | HCT-116 | IC50 | 300.0 | nM | 10.1016/0960-894X(95)00106-4 |
| Homo sapiens | HCT-15 | GI50 | 36.98 | nM | None |
| Homo sapiens | HCT-15 | IC50 | 6.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | HL-60 | GI50 | 100.23 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 97.05 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 489.78 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 636.8 | nM | None |
| Homo sapiens | HT-29 | GI50 | 1185.77 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 309.74 | nM | None |
| Homo sapiens | J82 | IC50 | 300.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | K562 | GI50 | 165.96 | nM | None |
| Homo sapiens | KM12 | GI50 | 183.23 | nM | None |
| Homo sapiens | LoVo | IC50 | 900.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | LOX IMVI | GI50 | 51.17 | nM | None |
| Homo sapiens | M14 | GI50 | 46.56 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 230.67 | nM | None |
| Homo sapiens | MCF7 | GI50 | 70.79 | nM | None |
| Homo sapiens | MCF7 | IC50 | 70.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | MCF7 | IC50 | 300.0 | nM | 10.1016/0960-894X(95)00106-4 |
| Homo sapiens | MDA-MB-231 | GI50 | 187.5 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 189.67 | nM | None |
| Homo sapiens | MDA-N | GI50 | 157.04 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 691.83 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 55.08 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 209.89 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 172.19 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 105.44 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 87.9 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 97.5 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 31.84 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 1025.65 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 475.34 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 50.47 | nM | None |
| Homo sapiens | PC-3 | GI50 | 188.36 | nM | None |
| Homo sapiens | PC-3 | IC50 | 8.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | RPMI-8226 | GI50 | 264.24 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 139.96 | nM | None |
| Homo sapiens | SF-268 | GI50 | 108.64 | nM | None |
| Homo sapiens | SF-295 | GI50 | 79.8 | nM | None |
| Homo sapiens | SF-539 | GI50 | 189.23 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 184.5 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 320.63 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 58.34 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 272.27 | nM | None |
| Homo sapiens | SN12C | GI50 | 186.21 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 281.19 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 389.05 | nM | None |
| Homo sapiens | SR | GI50 | 105.44 | nM | None |
| Homo sapiens | SW480 | IC50 | 100.0 | nM | 10.1021/np400284z |
| Homo sapiens | SW-620 | GI50 | 70.47 | nM | None |
| Homo sapiens | T-24 | IC50 | 800.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | T47D | GI50 | 290.4 | nM | None |
| Homo sapiens | T47D | IC50 | 600.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | Telomerase reverse transcriptase | IC50 | 80.0 | ug.mL-1 | 10.1039/C0MD00241K |
| Homo sapiens | TK-10 | GI50 | 1267.65 | nM | None |
| Homo sapiens | U-251 | GI50 | 84.53 | nM | None |
| Homo sapiens | U373 MG | IC50 | 500.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | U-87 MG | IC50 | 70.0 | nM | 10.1021/jm0208774 |
| Homo sapiens | UACC-257 | GI50 | 320.63 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 223.87 | nM | None |
| Homo sapiens | UO-31 | GI50 | 142.56 | nM | None |
| Micrococcus luteus | Micrococcus luteus | MIC | 300.0 | nM | 10.1021/np900751k |
| Mus musculus | P388 | IC50 | 400.0 | nM | 10.1016/0960-894X(95)00106-4 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 0.01 | ug.mL-1 | 10.1016/j.ejmech.2022.114173 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 0.1 | ug.mL-1 | 10.1016/j.bmcl.2005.06.010 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 350.0 | nM | 10.1016/j.ejmech.2011.12.029 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 350.0 | nM | 10.1016/j.ejmech.2017.06.005 |
| Mycolicibacterium aurum | Mycolicibacterium aurum | MIC | 0.25 | ug.mL-1 | 10.1016/j.ejmech.2013.06.010 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Excess zone radius | 0.0 | mM | 10.1016/0960-894X(95)00106-4 |
| Trichophyton benhamiae | Trichophyton benhamiae | Excess zone radius | 0.0 | mM | 10.1016/0960-894X(95)00106-4 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | IC50 | 32.0 | nM | 10.1021/np200687v |
| None | NON-PROTEIN TARGET | IC50 | 600.0 | nM | 10.1021/jm0208774 |
| None | Unchecked | MTD | 20.0 | mg kg-1 | 10.1021/jm0208774 |
| None | Unchecked | Selectivity Index | 1.0 | None | 10.1016/j.ejmech.2011.12.029 |