Molecule

9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboximidic acid

AlkaPlorer ID: AK032329

Synonym: None

IUPAC Name: (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide

Structure

SMILES: C=C(C)[C@@H]1CC[C@]2(C(=N)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

InChI: InChI=1S/C30H49NO2/c1-18(2)19-10-15-30(25(31)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(32)26(3,4)21(27)11-14-29(22,28)7/h19-24,32H,1,8-17H2,2-7H3,(H2,31,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

InChIKey: MUWODHNJOGREGP-FZFNOLFKSA-N

Reference

PubChem CID: 10161414

NPASS: NPC246956

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Hypoxylon carneum	Hypoxylon	Hypoxylaceae	Xylariales	Sordariomycetes	Ascomycota	Fungi	Eukaryota
Oyedaea verbesinoides	Oyedaea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Solanum berthaultii	Solanum	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pyrola calliantha	Pyrola	Ericaceae	Ericales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Crocodylus niloticus	Crocodylus	Crocodylidae	Crocodylia	None	Chordata	Metazoa	Eukaryota
Nierembergia hippomanica	Nierembergia	Solanaceae	Solanales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Eunicea pinta	Eunicea	Plexauridae	Malacalcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Coussarea paniculata	Coussarea	Rubiaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Hymenocallis speciosa	Hymenocallis	Amaryllidaceae	Asparagales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Ophioglossum petiolatum	Ophioglossum	Ophioglossaceae	Ophioglossales	Polypodiopsida	Streptophyta	Viridiplantae	Eukaryota
Hydrocotyle leucocephala	Hydrocotyle	Araliaceae	Apiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Axinella cannabina	Axinella	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Ligularia pleurocaulis	Ligularia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 455.7270000000003

TPSA？: 64.31

MolLogP？: 7.54017000000001

Number of H-Donors: 3

Number of H-Acceptors: 2

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A2780	EC50	15700.0	nM	10.1016/j.ejmech.2015.10.043
Homo sapiens	A549	EC50	8200.0	nM	10.1016/j.ejmech.2015.10.043
Homo sapiens	Bile acid receptor FXR	EC50	0.0	nM	10.1021/jm900872z
Homo sapiens	G-protein coupled bile acid receptor 1	EC50	10000.0	nM	10.1021/jm900872z
Homo sapiens	G-protein coupled bile acid receptor 1	Efficacy	0.0	%	10.1021/jm900872z
Homo sapiens	HeLa	EC50	11200.0	nM	10.1016/j.ejmech.2015.10.043
Homo sapiens	HT-29	EC50	10200.0	nM	10.1016/j.ejmech.2015.10.043
Homo sapiens	MCF7	EC50	10700.0	nM	10.1016/j.ejmech.2015.10.043
None	ADMET	EC50	10700.0	nM	10.1016/j.ejmech.2015.10.043
None	NON-PROTEIN TARGET	EC50	9900.0	nM	10.1016/j.ejmech.2015.10.043