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
- 39310
- Core Entity Id
- 72486
- Source Entity Count
- 1
- Preferred Name
- 1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oicacid
- Name En
- Pubchem Id
- 11730824
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(=O)C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
- Molecular Formula
- C30H46O6
- Molecular Weight
- 502.6920
- Inchikey
- DOADEZLVINXRRP-KZJJSQHKSA-N
- Inchi
- InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-21,23,31,33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,23-,26-,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H](C(=O)C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3542
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1beta,2alpha,19alpha-trihydroxy-3-oxo-12-ursen-28-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEMBL518162
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518162
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL518162
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002341
Npass
NPC284865
Tcmid
21815
Pub Chem
11730824
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-21,23,31,33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,23-,26-,27-,28+,29-,30+/m1/s1
Mol Wt
502.6920000000003
Mol Log P
4.354200000000004
In Ch Ikey
DOADEZLVINXRRP-KZJJSQHKSA-N
Num Hdonors
4
Drug Likeness
0.396
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H](C(=O)C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(=O)C5(C)C)O)O)C)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
CHEMBL518162
Molecular Formula
C30H46O6
Num Rotatable Bonds
1