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
- 48011
- Core Entity Id
- 91022
- Source Entity Count
- 1
- Preferred Name
- olean-12-en-3 beta,22 beta-diol
- Name En
- Pubchem Id
- 162872926
- Smiles Canonical
- CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1
- Molecular Formula
- C30H50O2
- Molecular Weight
- 443.0000
- Inchikey
- ZEGUWBQDYDXBNS-KPQSKKGLSA-N
- Inchi
- InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22-,23+,24-,27-,28+,29-,30-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0000
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 40.0000
- Molecular Volume
- 355.0000
- Alogp
- 6.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
olean-12-en-3 beta,22 beta-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
olean-12-en-3 beta,22 beta-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海桐皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Erythrina variegate
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海桐皮Erythrina variegate15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN026999
Etcm Ingredient
olean-12-en-3 beta,22 beta-diol
Itcmdb Generated
ITX-INGREDIENT-3921D5F8B000ITX-INGREDIENT-493510D2DEB9
Attributes
Merged source attributes and domain-specific metadata.
Alog P
6
Smiles
[C@]1([H])(O[H])C([C@]2([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])[C@@]3([H])O[H])[C@@]3(C([H])([H])[H])C([H])([H])C4([
H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H]
37 Flag
37
C Count
30
N Count
0
O Count
2
P Count
0
S Count
0
Tcm Name
海桐皮
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/海桐皮/structure/olean-12-en-3 beta,22 beta-diol.mol2
Tcm Name En
Erythrina variegate
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Num H Donors
2
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Num H Acceptors
2
Molecular Weight
442.380
Molecular Volume
355
Molecular Weight
443
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
0
Molecular Polar Surface Area
40
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.391