General Information of the Compound
| Compound ID |
CP0002372
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| Compound Name |
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
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| Synonyms |
3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid
474-25-9
7-alpha-Hydroxylithocholic acid
Acide chenodeoxycholique
Acido chenodeoxicholico
Acidum chenodeoxycholicum
Anthropodeoxycholic acid
Anthropodesoxycholic acid
Anthropododesoxycholic acid
Cdca
Chendol
Chenic acid
Chenique Acid
Chenix
Chenodeoxycholate
Chenodesoxycholic acid
Chenodesoxycholsaeure
Chenodesoxycholsaeure [German]
Chenodiol
Chenodiol [USAN]
Chenofalk
Gallodesoxycholic acid
Henohol
Sodium chenodeoxycholate
Xenbilox
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| Structure |
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| Formula |
C24H40O4
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| Molecular Weight |
392.58
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| Canonical SMILES |
C[C@H](CCC(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@]12C
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| InChI |
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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| InChIKey |
RUDATBOHQWOJDD-BSWAIDMHSA-N
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| CAS |
474-25-9
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01286, Bile acid receptor
Cell-based Assay
Protein ID: PT02509, G-protein coupled bile acid receptor 1
Cell-based Assay
Protein ID: PT03505, Ileal sodium/bile acid cotransporter
Protein ID: PT02378, Vitamin D3 receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000025 | HEK-293T | Homo sapiens (Human) | 1 |
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LD50 > 150000 nM
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TI
LI
LO
TS
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Clinical Information about the Compound