humantenirine
AlkaPlorer ID: AK027306
Synonym: '', 'Humantenirine'
IUPAC Name: (1R,2S,4S,7Z,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
Structure
SMILES: C/C=C1\CN[C@H]2C[C@@]3(C(=O)N(OC)C4=CC(OC)=CC=C43)[C@H]3C[C@@H]1[C@@H]2CO3
InChI: InChI=1S/C21H26N2O4/c1-4-12-10-22-17-9-21(19-8-14(12)15(17)11-27-19)16-6-5-13(25-2)7-18(16)23(26-3)20(21)24/h4-7,14-15,17,19,22H,8-11H2,1-3H3/b12-4+/t14-,15-,17-,19+,21-/m0/s1
InChIKey: ZORKKCARNQAZRJ-WQMYVFALSA-N
Reference
Geleganidines A–C, Unusual Monoterpenoid Indole Alkaloids from <i>Gelsemium elegans</i>
PubChem CID: 11132403
LOTUS: LTS0150779
SuperNatural Ⅲ: SN0476139-07
NPASS: NPC230313
data_source: manually
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Gelsemium rankinii | Gelsemium | Gelsemiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Gelsemium elegans | Gelsemium | Gelsemiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 370.4490000000001
TPSA？: 60.030000000000015
MolLogP？: 2.1841
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MCF7 | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.5b00351 |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/acs.jnatprod.1c00062 |
| None | NON-PROTEIN TARGET | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.5b00351 |