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
- 3932
- Core Entity Id
- 7557
- Source Entity Count
- 1
- Preferred Name
- 3beta,16beta-dihydroxy-olean-12-en-15-one
- Name En
- Pubchem Id
- 5316814
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C3=O)[C@@ ]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- LAISWQRKWWBNCW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H48O3/c1-25(2)15-16-27(5)19(17-25)18-9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-29(21,7)30(18,8)24(33)23(27)32/h9,19-23,31-32H,10-17H2,1-8H3
- Isomeric Smiles
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(=O)C2O)C)C)(C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.3187
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,16beta-Dihydroxy-olean-12-en-15-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta,16beta-dihydroxy-olean-12-en-15-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta,16beta-dihydroxy-olean-12-en-15-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南葛藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN GE TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Kudzuvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3β,16β-dihydroxy-olean-12-en-15-one
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南葛藤YUN NAN GE TENGYunnan Kudzuvine3β,16β-dihydroxy-olean-12-en-15-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008036
Npass
NPC274018
Tcmid
258856061
Pub Chem
5316814
Tcmbank
TCMBANKIN042753
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-25(2)15-16-27(5)19(17-25)18-9-10-21-28(6)13-12-22(31)26(3,4)20(28)11-14-29(21,7)30(18,8)24(33)23(27)32/h9,19-23,31-32H,10-17H2,1-8H3
Mol Wt
456.7110000000002
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C3=O)[C@@
]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Mol Log P
6.318700000000009
In Ch Ikey
LAISWQRKWWBNCW-UHFFFAOYSA-N
Tcm Name
云南葛藤
Tcm Name2
YUN NAN GE TENG
Mol2 Path
/TCM_database/2003_3d_all/2437.mol2
Reference
853
Num Hdonors
2
Tcm Name En
Yunnan Kudzuvine
Drug Likeness
0.419
Num Hacceptors
3
Isomeric Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(=O)C2O)C)C)(C)C)O)C)C)C
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(C(=O)C2O)C)C)(C)C)O)C)C)C
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
0