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
- 3915
- Core Entity Id
- 7539
- Source Entity Count
- 1
- Preferred Name
- 3beta,15alpha,23-trihydroxy-olean-12-en-16-one
- Name En
- Pubchem Id
- 101297593
- Smiles Canonical
- CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1=O)CO)O)C)C)(C)C)O)C)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- ARHWOGLEXBEVAV-GYUUKPTGSA-N
- Inchi
- InChI=1S/C30H48O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)15-24(34)30(19,17-31)16-23(25)33/h8,19-22,24,31-32,34H,9-17H2,1-7H3/t19-,20-,21+,22-,24+,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C(=O)C5)(C)C)CO)O)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.2911
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,15alpha,23-trihydroxy-olean-12-en-16-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,15alpha,23-trihydroxy-olean-12-en-16-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta,15alpha,23-trihydroxy-olean-12-en-16-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008018
Tcmid
32130
Pub Chem
101297593
Tcmbank
TCMBANKIN042831
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O4/c1-25(2)14-19-18-8-9-21-27(5)12-11-22(32)26(3,4)20(27)10-13-28(21,6)29(18,7)15-24(34)30(19,17-31)16-23(25)33/h8,19-22,24,31-32,34H,9-17H2,1-7H3/t19-,20-,21+,22-,24+,27-,28+,29+,30+/m0/s1
Mol Wt
472.7100000000003
Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1=O)CO)O)C)C)(C)C)O)C)C
Mol Log P
5.291100000000008
In Ch Ikey
ARHWOGLEXBEVAV-GYUUKPTGSA-N
Mol2 Path
/TCM_database/2003_3d_all/8577.mol2
Reference
665
Num Hdonors
3
Drug Likeness
0.453
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C(=O)C5)(C)C)CO)O)C)C)(C)C)O
Canonical Smiles
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1=O)CO)O)C)C)(C)C)O)C)C
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
1