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
- 1518
- Core Entity Id
- 4876
- Source Entity Count
- 1
- Preferred Name
- 2alpha,3beta,23,24-tetra-hydroxyolean-12-en-28-oic acid
- Name En
- Pubchem Id
- 69569696
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C30H48O6
- Molecular Weight
- 504.7080
- Inchikey
- IHSNIFFMIWMPRL-CETWDPDYSA-N
- Inchi
- InChI=1S/C30H48O6/c1-25(2)10-12-29(24(35)36)13-11-27(4)18(19(29)14-25)6-7-21-26(3)15-20(33)23(34)30(16-31,17-32)22(26)8-9-28(21,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)/t19-,20-,21-,22?,23+,26-,27-,28-,29+/m1/s1
- Isomeric Smiles
- C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(CO)CO)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1492
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,3beta,23,24-tetra-hydroxyolean-12-en-28-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3beta,23,24-tetra-hydroxyolean-12-en-28-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL5797177
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5797177
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL5797177
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005204
Tcmid
42253
Pub Chem
69569696
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O6/c1-25(2)10-12-29(24(35)36)13-11-27(4)18(19(29)14-25)6-7-21-26(3)15-20(33)23(34)30(16-31,17-32)22(26)8-9-28(21,27)5/h6,19-23,31-34H,7-17H2,1-5H3,(H,35,36)/t19-,20-,21-,22?,23+,26-,27-,28-,29+/m1/s1
Mol Wt
504.7080000000003
Mol Log P
4.149200000000004
In Ch Ikey
IHSNIFFMIWMPRL-CETWDPDYSA-N
Num Hdonors
5
Drug Likeness
0.369
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CCC3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(CO)CO)O)O)C
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
SCHEMBL5797177
Molecular Formula
C30H48O6
Num Rotatable Bonds
3