112455-84-2
AlkaPlorer ID: AK023529
Synonym: None
IUPAC Name: (1S,6S,7R,12S,14R,20R,22S,27R)-15,19-diazapentacyclo[18.7.0.06,14.07,12.022,27]heptacosa-2,4-diene
Structure
SMILES: C1=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@H]2NCCCN[C@@H]2C[C@@H]3CCCC[C@H]3[C@@H]2/C=C/1
InChI: InChI=1S/C25H40N2/c1-3-10-20-18(8-1)16-24-22(20)12-5-6-13-23-21-11-4-2-9-19(21)17-25(23)27-15-7-14-26-24/h5-6,12-13,18-27H,1-4,7-11,14-17H2/b12-5+,13-6+/t18-,19-,20+,21+,22-,23-,24+,25+/m0/s1
InChIKey: ZKTFUNZCYRUILZ-XVMYYXKMSA-N
Reference
Unstable Enol Sulfates from a Two-Sponge Association
PubChem CID: 10248478
CAS: 112455-84-2
LOTUS: LTS0066684
SuperNatural Ⅲ: SN0473070-03
NPASS: NPC174803
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Halichondria panicea | Halichondria | Halichondriidae | Suberitida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Neopetrosia | Petrosiidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 368.60900000000015
TPSA？: 24.06
MolLogP？: 5.071500000000005
Number of H-Donors: 2
Number of H-Acceptors: 2
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A498 | GI50 | 2900.0 | nM | 10.1021/np500759r |
| Homo sapiens | Huh-7 | IC50 | 3900.0 | nM | 10.1021/acs.jnatprod.6b00095 |
| Homo sapiens | SF-295 | GI50 | 800.0 | nM | 10.1021/np500759r |
| Homo sapiens | UO-31 | GI50 | 3000.0 | nM | 10.1021/np500759r |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | IZ | 12.0 | mm | 10.1021/acs.jnatprod.6b00095 |