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name Structure Reference Source Properties Activities Metabolism

1-(2-cyanoethyl)-1,4a,4b,9,10-pentamethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylic acid

AlkaPlorer ID: AK158406

Synonym: None

IUPAC Name: (1S,2S,4aR,4bS,6aS,9R,10S,10aS,12aR)-1-(2-cyanoethyl)-1,4a,4b,9,10-pentamethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,9,10,10a,12,12a-dodecahydrochrysene-6a-carboxylic acid

Structure

SMILES: C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]32C)[C@@]1(C)CCC#N

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InChI: InChI=1S/C30H45NO2/c1-19(2)22-12-14-29(7)24(27(22,5)13-8-18-31)10-9-23-25-21(4)20(3)11-15-30(25,26(32)33)17-16-28(23,29)6/h9,20-22,24-25H,1,8,10-17H2,2-7H3,(H,32,33)/t20-,21+,22+,24-,25+,27+,28-,29-,30+/m1/s1

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InChIKey: SXPZSMMJUUHTBE-MTCIRRIFSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Ilex paraguariensis Ilex Aquifoliaceae Aquifoliales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 451.6950000000004

TPSA？: 61.09

MolLogP？: 7.788480000000009

Number of H-Donors: 1

Number of H-Acceptors: 2

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Cytochrome P450 19A1 IC50 500000.0 nM 10.1016/j.ejmech.2007.11.021

Metabolism Information