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
- 3936
- Core Entity Id
- 7562
- Source Entity Count
- 1
- Preferred Name
- 3beta,19alpha-dihydroxy-6-oxo-urs-12-en-23-ol-28-oicacid
- Name En
- Pubchem Id
- 15460491
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CC(=O)C5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O
- Molecular Formula
- C30H46O6
- Molecular Weight
- 502.6920
- Inchikey
- CBSXVXHTFQSMEC-WQMBMQKBSA-N
- Inchi
- InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,17,20-23,31,33,36H,8-16H2,1-6H3,(H,34,35)/t17-,20-,21+,22-,23-,25-,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(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3558
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,19alpha-dihydroxy-6-oxo-urs-12-en-23-ol-28-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,19alpha-dihydroxy-6-oxo-urs-12-en-23-ol-28-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008043
Tcmid
6070
Pub Chem
15460491
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,17,20-23,31,33,36H,8-16H2,1-6H3,(H,34,35)/t17-,20-,21+,22-,23-,25-,26-,27-,28-,29-,30+/m1/s1
Mol Wt
502.6920000000003
Mol Log P
4.355800000000004
In Ch Ikey
CBSXVXHTFQSMEC-WQMBMQKBSA-N
Num Hdonors
4
Drug Likeness
0.417
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC(=O)[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CC(=O)C5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)O
Molecular Formula
C30H46O6
Num Rotatable Bonds
2