Axinisothiocyanate_M
AlkaPlorer ID: AK000517
Synonym: 'Axinisothiocyanate M', '(-)-Axinisothiocyanate M'
IUPAC Name: (2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
Structure
SMILES: C=C(C)[C@]1(O)CC[C@@]2(C)CCC[C@@](C)(N=C=S)[C@@H]2C1
InChI: InChI=1S/C16H25NOS/c1-12(2)16(18)9-8-14(3)6-5-7-15(4,17-11-19)13(14)10-16/h13,18H,1,5-10H2,2-4H3/t13-,14-,15-,16+/m1/s1
InChIKey: KKOPPOVHLGSDFF-FPCVCCKLSA-N
Reference
Isothiocyanate Sesquiterpenes from a Sponge of the Genus<i>Axinyssa</i>
PubChem CID: 25179335
LOTUS: LTS0123552
SuperNatural Ⅲ: SN0188136-01
NPASS: NPC296021
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Pelargonium capitatum | Pelargonium | Geraniaceae | Geraniales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Astragalus lentiginosus | Astragalus | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Salvia aspera | Salvia | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 279.449
TPSA？: 32.59
MolLogP？: 4.145400000000004
Number of H-Donors: 1
Number of H-Acceptors: 3
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | Activity | None | None | 10.1021/np800465n |
| Homo sapiens | HT-29 | Activity | None | None | 10.1021/np800465n |
| Homo sapiens | MDA-MB-231 | Activity | None | None | 10.1021/np800465n |