Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39381
- Core Entity Id
- 73080
- Source Entity Count
- 1
- Preferred Name
- 1beta-hydroxyilicicacid
- Name En
- Pubchem Id
- 194158
- Smiles Canonical
- CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(CC(C4)O)O)C)O)O)C
- Molecular Formula
- C24H40O6
- Molecular Weight
- 424.5780
- Inchikey
- UYVVLXVBEQAATF-KBXJPTNGSA-N
- Inchi
- InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13?,14?,15-,16+,17+,18?,19?,20?,22+,23+,24-/m1/s1
- Isomeric Smiles
- C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(C(CC(C4)O)O)C)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4195
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-beta-Hydroxyilicic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1beta-hydroxyilicicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1beta-hydroxyilicicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,7,12-Tetrahydroxycholan-24-oate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7,12-Tetrahydroxycholanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7,12-Tetrahydroxycholanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7,12-Tetrahydroxycholanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7,12-Tetrahydroxycholanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7,12-Thca
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7,12-Thca
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7,12-tetrahydroxy-Cholan-24-oate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7,12-tetrahydroxycholan-24-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,7,12-tetrahydroxycholan-24-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1beta-Hydroxycholate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1beta-Hydroxycholate
Role
alias
Source
HERB_v2
Preferred
No
Name
63266-89-7
Role
alias
Source
HERB_v2
Preferred
No
Name
63266-89-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CA-1beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CA-1beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholan-24-oic acid, 1,3,7,12-tetrahydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cholan-24-oic acid, 1,3,7,12-tetrahydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-beta-Hydroxyilicic acid1,3,7,12-Tetrahydroxycholan-24-oate1,3,7,12-Tetrahydroxycholanoate1,3,7,12-Tetrahydroxycholanoic acid1,3,7,12-Thca1,3,7,12-tetrahydroxy-Cholan-24-oate1,3,7,12-tetrahydroxycholan-24-oic acid1beta-Hydroxycholate63266-89-7CA-1beta-olCholan-24-oic acid, 1,3,7,12-tetrahydroxy-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002414
Tcmid
10222
Pub Chem
194158
Etcm Ingredient
1-beta-Hydroxyilicic acid
Itcmdb Generated
ITX-INGREDIENT-8ED790A02571
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13?,14?,15-,16+,17+,18?,19?,20?,22+,23+,24-/m1/s1
Mol Wt
424.5780000000001
Mol Log P
2.419500000000003
In Ch Ikey
UYVVLXVBEQAATF-KBXJPTNGSA-N
Num Hdonors
5
Drug Likeness
0.473
Num Hacceptors
5
Isomeric Smiles
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(C[C@H]3[C@H]2C(CC4[C@@]3(C(CC(C4)O)O)C)O)O)C
Canonical Smiles
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(C(CC(C4)O)O)C)O)O)C
Herb Alias Names
CA-1beta-ol1,3,7,12-tetrahydroxycholan-24-oic acid1,3,7,12-Tetrahydroxycholanoic acid63266-89-71beta-Hydroxycholate1,3,7,12-ThcaCholan-24-oic acid, 1,3,7,12-tetrahydroxy-1,3,7,12-Tetrahydroxycholanoate1,3,7,12-Tetrahydroxycholan-24-oate1,3,7,12-tetrahydroxy-Cholan-24-oate
Molecular Weight
268.170
Molecular Formula
C15H24O4
Molecular Formula
C24H40O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.676
Quantitative Estimate Of Drug Likeness（Qed）
0.669