Molecule

None

AlkaPlorer ID: AK319574

Synonym: None

IUPAC Name: 2-[[(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid

Structure

SMILES: C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI: InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1

InChIKey: MOZIKWXTNVWDAB-JPNWVCBHSA-N

Reference

PubChem CID: 3086041

CAS: 75808-00-3

NPASS: NPC27209

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Myocastor coypus	Myocastor	Myocastoridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Cadra cautella	Cadra	Pyralidae	Lepidoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Orthopappus angustifolius	Orthopappus	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Silene coronaria	Silene	Caryophyllaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 447.6160000000003

TPSA？: 107.19

MolLogP？: 4.642600000000004

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Bile acid transporter	Ki	4210.0	nM	10.1016/j.ejmech.2019.111909
Homo sapiens	Ileal bile acid transporter	Ki	20400.0	nM	10.1016/j.ejmech.2019.111909

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT013239	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C>>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	enzymemap_2603
AKRT013247	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O>>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	enzymemap_1476