axinynitrile A
AlkaPlorer ID: AK088628
Synonym: None
IUPAC Name: (1aR,2S,7S,7aS,7bR)-1,1,7,7a-tetramethyl-2,4,5,6,7,7b-hexahydro-1aH-cyclopropa[a]naphthalene-2-carbonitrile
Structure
SMILES: C[C@H]1CCCC2=C[C@H](C#N)[C@H]3[C@H](C3(C)C)[C@@]21C
InChI: InChI=1S/C16H23N/c1-10-6-5-7-12-8-11(9-17)13-14(15(13,2)3)16(10,12)4/h8,10-11,13-14H,5-7H2,1-4H3/t10-,11+,13-,14+,16+/m0/s1
InChIKey: CHWSGROQUOSJCE-OYCUPVHPSA-N
Reference
Isothiocyanate Sesquiterpenes from a Sponge of the Genus<i>Axinyssa</i>
PubChem CID: 25179735
LOTUS: LTS0185182
SuperNatural Ⅲ: SN0046162-02
NPASS: NPC254007
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: 229.367
TPSA？: 23.79
MolLogP？: 4.164680000000003
Number of H-Donors: 0
Number of H-Acceptors: 1
RingCount: 3
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 |