Molecule

Glycodeoxycholate

AlkaPlorer ID: AK002606

Synonym: None

IUPAC Name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[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]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

InChI: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

InChIKey: WVULKSPCQVQLCU-BUXLTGKBSA-N

Reference

Streptomyces nigra sp. nov. Is a Novel Actinobacterium Isolated From Mangrove Soil and Exerts a Potent Antitumor Activity in Vitro

PubChem CID: 3035026

CAS: 360-65-6

LOTUS: LTS0217717

SuperNatural Ⅲ: SN0421351-02

NPASS: NPC319663

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 449.6320000000002

TPSA？: 110.35

MolLogP？: 4.434400000000005

Number of H-Donors: 4

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	G-protein coupled bile acid receptor 1	EC50	1180.0	nM	10.1021/jm7015864
Homo sapiens	G-protein coupled bile acid receptor 1	Efficacy	105.0	%	10.1021/jm7015864
Homo sapiens	Ileal bile acid transporter	Km	2000.0	nM	10.1152/ajpgi.1998.274.1.g157
Homo sapiens	Solute carrier organic anion transporter family member 1B1	Inhibition	85.0	%	10.1021/jm300212s
Homo sapiens	Solute carrier organic anion transporter family member 1B3	Inhibition	79.0	%	10.1021/jm300212s
Homo sapiens	Solute carrier organic anion transporter family member 2B1	Inhibition	53.8	%	10.1021/jm300212s
Rattus norvegicus	Ileal sodium/bile acid cotransporter	Activity	nan	None	10.1152/ajpgi.2000.279.6.g1188
Rattus norvegicus	Solute carrier organic anion transporter family member 1A1	Activity	nan	None	10.1016/0270-9139(94)90194-5
Rattus norvegicus	Solute carrier organic anion transporter family member 1A5	Activity	nan	None	10.1152/ajpgi.2000.279.6.g1188
Rattus norvegicus	Solute carrier organic anion transporter family member 1A5	Km	4300.0	nM	10.1152/ajpgi.2000.279.6.g1188
None	ADMET	Activity	1.05	%	10.1016/j.bmc.2010.07.030
None	ADMET	Activity	1.113	%	10.1016/j.bmc.2010.07.030
None	ADMET	Activity	nan	None	10.1016/j.bmc.2010.07.030
None	ADMET	CC50	1237000.0	nM	10.1016/j.bmc.2010.07.030

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT013232	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C>>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	enzymemap_5233
AKRT013233	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C>>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C	enzymemap_1627
AKRT013234	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C>>C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	enzymemap_77015
AKRT013235	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C>>NCC(=O)O	enzymemap_77015
AKRT013236	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C>>C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.NCC(=O)O	None
AKRT013340	C[C@H](CCC(=O)[CoA])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C.NCC(=O)O>>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	MNXR130784