beta-colubrine
AlkaPlorer ID: AK004989
Synonym: 'SMR001559728', '', 'Strychnidin-10-one, 2-methoxy-', 'Strychnine, 2-methoxy-', 'beta-Colubrine', 'MLSMR', '.beta.-Colubrine', '2-methoxystrychnine', 'MLS002693787', '2-Methoxy strychnine', 'COLUBRINE, BETA'
IUPAC Name: (4aR,5aS,8aR,13aS,15aS,15bR)-10-methoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
Structure
SMILES: COC1=CC=C2C(=C1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChI: InChI=1S/C22H24N2O3/c1-26-13-2-3-16-15(8-13)22-5-6-23-11-12-4-7-27-17-10-19(25)24(16)21(22)20(17)14(12)9-18(22)23/h2-4,8,14,17-18,20-21H,5-7,9-11H2,1H3/t14-,17-,18-,20-,21-,22+/m0/s1
InChIKey: ZTHVHELPCLGXHF-JPPAUQSISA-N
Reference
Alkaloids and iridoids from Strychnos nux-vomica fruits
PubChem CID: 251890
CAS: 509-36-4
LOTUS: LTS0039005
SuperNatural Ⅲ: SN0479715-04
NPASS: NPC138830
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Strychnos nux-vomica | Strychnos | Loganiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 364.4450000000001
TPSA？: 42.010000000000005
MolLogP？: 2.1011
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | 786-0 | GI50 | 100000.0 | nM | None |
| Homo sapiens | A498 | GI50 | 69183.1 | nM | None |
| Homo sapiens | A549 | GI50 | 100000.0 | nM | None |
| Homo sapiens | A549 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | ACHN | GI50 | 100000.0 | nM | None |
| Homo sapiens | BT-549 | GI50 | 100000.0 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 100000.0 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 88511.56 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 84918.05 | nM | None |
| Homo sapiens | DU-145 | GI50 | 100000.0 | nM | None |
| Homo sapiens | EKVX | GI50 | 44360.86 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 100000.0 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 100000.0 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 100000.0 | nM | None |
| Homo sapiens | HL-60 | GI50 | 18071.74 | nM | None |
| Homo sapiens | HL-60 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | HOP-62 | GI50 | 100000.0 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 95719.41 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 33728.73 | nM | None |
| Homo sapiens | HT-29 | GI50 | 37239.17 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 34914.03 | nM | None |
| Homo sapiens | KM12 | GI50 | 100000.0 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 100000.0 | nM | None |
| Homo sapiens | M14 | GI50 | 100000.0 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 90364.95 | nM | None |
| Homo sapiens | MCF7 | GI50 | 100000.0 | nM | None |
| Homo sapiens | MCF7 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | MDA-MB-231 | GI50 | 100000.0 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 100000.0 | nM | None |
| Homo sapiens | MDA-N | GI50 | 100000.0 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 18578.04 | nM | None |
| Homo sapiens | NCI/ADR-RES | GI50 | 47206.3 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 177.83 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 100000.0 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 100000.0 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 100000.0 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 72276.98 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 100000.0 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 100000.0 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 100000.0 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 59156.16 | nM | None |
| Homo sapiens | PC-3 | GI50 | 100000.0 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 100000.0 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SF-268 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SF-295 | GI50 | 69984.2 | nM | None |
| Homo sapiens | SF-539 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 80537.84 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SMMC-7721 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | SN12C | GI50 | 100000.0 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 100000.0 | nM | None |
| Homo sapiens | SR | GI50 | 27542.29 | nM | None |
| Homo sapiens | SW480 | IC50 | 40000.0 | nM | 10.1021/np300339r |
| Homo sapiens | SW-620 | GI50 | 100000.0 | nM | None |
| Homo sapiens | T47D | GI50 | 100000.0 | nM | None |
| Homo sapiens | TK-10 | GI50 | 76559.66 | nM | None |
| Homo sapiens | U-251 | GI50 | 100000.0 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 100000.0 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 100000.0 | nM | None |
| Homo sapiens | UO-31 | GI50 | 100000.0 | nM | None |