Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12447
- Core Entity Id
- 17004
- Source Entity Count
- 1
- Preferred Name
- Beta-hyodeoxycholic acid
- Name En
- Pubchem Id
- 5283822
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[ C@@]3([H])C([H])([H])[C@]4([H])O[H])[C@@]4([H])C([H])([H])[C@@]1([H])O[H]
- Molecular Formula
- C24H40O4
- Molecular Weight
- 392.5800
- Inchikey
- DGABKXLVXPYZII-MMTMODRTSA-N
- Inchi
- InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
- Isomeric Smiles
- C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4779
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-hyodeoxycholic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-hyodeoxycholic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Hyodeoxycholic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
猪胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pig Gall
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3b,5b,6a)-3,6-dihydroxy-Cholan-24-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3b,5b,6a)-3,6-dihydroxy-Cholan-24-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-4-[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-4-[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3b,6a-dihydroxy-5b-Cholan-24-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3b,6a-dihydroxy-5b-Cholan-24-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,6alpha-Dihydroxy-5beta-cholan-24-oic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,6alpha-Dihydroxy-5beta-cholan-24-oic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
570-84-3
Role
alias
Source
HERB_v2
Preferred
No
Name
570-84-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isohyodeoxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isohyodeoxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
Isohyodeoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Isohyodeoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Hyodeoxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-Hyodeoxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Hyodeoxycholic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
b-Hyodeoxycholic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
β-hyodeoxycholicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
猪胆ZHU DANPig Gall(3b,5b,6a)-3,6-dihydroxy-Cholan-24-oic acid(4R)-4-[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid3b,6a-dihydroxy-5b-Cholan-24-oic acid3beta,6alpha-Dihydroxy-5beta-cholan-24-oic Acid570-84-3IsohyodeoxycholateIsohyodeoxycholic acidb-Hyodeoxycholateb-Hyodeoxycholic acidβ-hyodeoxycholicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018161
Npass
NPC288832
Tcmid
1086831292
Pub Chem
5283822
Tcmbank
TCMBANKIN044556
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
Mol Wt
392.5800000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])C(=O)O[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[
C@@]3([H])C([H])([H])[C@]4([H])O[H])[C@@]4([H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
4.477900000000006
In Ch Ikey
DGABKXLVXPYZII-MMTMODRTSA-N
Tcm Name
猪胆
Tcm Name2
ZHU DAN
Mol2 Path
/TCM_database/2003_3d_all/4211.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Pig Gall
Drug Likeness
0.659
Num Hacceptors
3
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C
Herb Alias Names
Isohyodeoxycholic acid570-84-3b-Hyodeoxycholic acid(4R)-4-[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,6-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]pentanoic acid(3b,5b,6a)-3,6-dihydroxy-Cholan-24-oic acid3b,6a-dihydroxy-5b-Cholan-24-oic acid3beta,6alpha-Dihydroxy-5beta-cholan-24-oic Acidb-HyodeoxycholateIsohyodeoxycholate
Molecular Weight
392.6 g/mol
Molecular Formula
C24H40O4
Molecular Formula
C24H40O4
Num Rotatable Bonds
4