Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43676
- Core Entity Id
- 86687
- Source Entity Count
- 1
- Preferred Name
- 23-hydroxybetulinic
- Name En
- Pubchem Id
- 162874531
- Smiles Canonical
- C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]12
- Molecular Formula
- C30H48O4
- Molecular Weight
- 473.0000
- Inchikey
- HXWLKAXCQLXHML-WKAPOORISA-N
- Inchi
- InChI=1S/C30H48O4/c1-18(2)19-9-14-30(25(33)34)16-15-28(5)20(24(19)30)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h19-24,31-32H,1,7-17H2,2-6H3,(H,33,34)/t19-,20-,21-,22+,23-,24+,26-,27-,28+,29+,30-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.0000
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 78.0000
- Molecular Volume
- 358.0000
- Alogp
- 5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
23-hydroxybetulinic
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
23-hydroxybetulinic
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012400
Etcm Ingredient
23-hydroxybetulinic
Itcmdb Generated
ITX-INGREDIENT-03A5B3F71893ITX-INGREDIENT-3B20F588EC54
Attributes
Merged source attributes and domain-specific metadata.
Alog P
5
Smiles
[C@]1(O[H])([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H
])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])[C@@]1(C([H])([H])O[H])C([H])([H])[H]
37 Flag
37
C Count
30
N Count
0
O Count
4
P Count
0
S Count
0
Tcm Name
白头翁
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/白头翁/structure/23-hydroxybetulinic.mol2
Tcm Name En
Pulsatilla chinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
3
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Num H Acceptors
4
Molecular Weight
472.360
Molecular Volume
358
Molecular Weight
473
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
3
Molecular Polar Surface Area
78
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.436