Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1472
- Core Entity Id
- 4826
- Source Entity Count
- 1
- Preferred Name
- 2a-hydroxyursolic acid
- Name En
- Pubchem Id
- 118734592
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)C2C1C)C)C(=O)O
- Molecular Formula
- C30H48O5
- Molecular Weight
- 488.7090
- Inchikey
- NEEWCTFFDQIISO-JHTODCSCSA-N
- Inchi
- InChI=1S/C30H48O5/c1-16-10-13-30(25(34)35)15-14-27(5)18(21(30)17(16)2)8-9-20-28(27,6)12-11-19-26(3,4)23(32)22(31)24(33)29(19,20)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19+,20+,21+,22-,23+,24+,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@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.0311
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2a-hydroxyursolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2a-hydroxyursolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL3417135
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3417135
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL3417135
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005145
Tcmid
3913139383
Pub Chem
118734592
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O5/c1-16-10-13-30(25(34)35)15-14-27(5)18(21(30)17(16)2)8-9-20-28(27,6)12-11-19-26(3,4)23(32)22(31)24(33)29(19,20)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)/t16-,17+,19+,20+,21+,22-,23+,24+,27-,28-,29+,30+/m1/s1
Mol Wt
488.7090000000002
Mol Log P
5.031100000000005
In Ch Ikey
NEEWCTFFDQIISO-JHTODCSCSA-N
Num Hdonors
4
Drug Likeness
0.388
Num Hacceptors
4
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@@H](C5(C)C)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(C(C(C5(C)C)O)O)O)C)C)C2C1C)C)C(=O)O
Herb Alias Names
CHEMBL3417135
Molecular Formula
C30H48O5
Num Rotatable Bonds
1