Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 53
- Core Entity Id
- 553
- Source Entity Count
- 1
- Preferred Name
- 21alpha-hydroxyursolic acid
- Name En
- Pubchem Id
- 91173526
- Smiles Canonical
- CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)O)C)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- CVHXFXSXCDUSJX-WWFAPQBWSA-N
- Inchi
- InChI=1S/C30H48O4/c1-17-18(2)24-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(24,25(33)34)16-20(17)31/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18-,20-,21?,22+,23-,24-,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(C[C@@H]1O)C(=O)O)C)C)(C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.0603
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21alpha-hydroxyursolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21alpha-hydroxyursolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003548
Tcmid
37395
Pub Chem
91173526
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O4/c1-17-18(2)24-19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-29(22,7)28(19,6)14-15-30(24,25(33)34)16-20(17)31/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18-,20-,21?,22+,23-,24-,27-,28+,29+,30+/m0/s1
Mol Wt
472.7100000000003
Mol Log P
6.060300000000007
In Ch Ikey
CVHXFXSXCDUSJX-WWFAPQBWSA-N
Num Hdonors
3
Drug Likeness
0.405
Num Hacceptors
3
Isomeric Smiles
C[C@H]1[C@@H]([C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(C[C@@H]1O)C(=O)O)C)C)(C)C)O)C)C
Canonical Smiles
CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)O)C)C)(C)C)O)C)C
Molecular Formula
C30H48O4
Num Rotatable Bonds
1