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
- 48569
- Core Entity Id
- 91580
- Source Entity Count
- 1
- Preferred Name
- 22 beta,24-dihydroxyolean-12-en-3-one
- Name En
- Pubchem Id
- 162933233
- Smiles Canonical
- CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1
- Molecular Formula
- C30H48O3
- Molecular Weight
- 457.0000
- Inchikey
- ZSSKGAAIGRYCEP-SDISCSRUSA-N
- Inchi
- InChI=1S/C30H48O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-22,24,31,33H,9-18H2,1-7H3/t20-,21+,22-,24-,26-,27+,28+,29-,30-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0000
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 58.0000
- Molecular Volume
- 360.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22 beta,24-dihydroxyolean-12-en-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
22 beta,24-dihydroxyolean-12-en-3-one
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
TCMBANKIN028847
Etcm Ingredient
22 beta,24-dihydroxyolean-12-en-3-one
Itcmdb Generated
ITX-INGREDIENT-AEFDBF6EA48BITX-INGREDIENT-FFA1674FB164
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
Smiles
C1(=O)[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])O[H])C([H])([H])[H]
37 Flag
37
C Count
30
N Count
0
O Count
3
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/22 beta,24-dihydroxyolean-12-en-3-one.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
3
Molecular Weight
456.360
Molecular Volume
360
Molecular Weight
457
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
1
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.454