Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 574
- Core Entity Id
- 3831
- Source Entity Count
- 1
- Preferred Name
- 23-hydroxy betulinic acid
- Name En
- Pubchem Id
- 71571449
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- QGJZLNKBHJESQX-XIDSCRBQSA-N
- Inchi
- InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,27?,28-,29?,30?/m1/s1
- Isomeric Smiles
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
- Cas Id
- 85999-40-2
- Ob Score
- 16.9118
- Mol Logp
- 7.0895
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
23-Hydroxy Betulinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
23-Hydroxy Betulinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
23-hydroxy betulinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
23-hydroxy betulinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23-hydroxy betulinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
23-hydroxy-betulinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
23-hydroxybetulinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pulchinenoside A_qt
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13637457
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13637457
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23-hydroxy-betulinic acid23-hydroxybetulinic acidPulchinenoside A_qtSCHEMBL13637457
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004116
Npass
NPC123830
Tcmid
34470
Sym Map
SMIT20762
Pub Chem
71571449
Tcmbank
TCMBANKIN058705
Etcm Ingredient
23-hydroxy betulinic acid23-hydroxy-betulinic acid23-hydroxybetulinic acid
Itcmdb Generated
ITX-INGREDIENT-1DAA28DDDBACITX-INGREDIENT-4B03EE7F87DBITX-INGREDIENT-9A646FF59E77ITX-INGREDIENT-A5FCBDD52C9C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19?,20?,21?,22?,23?,24?,27?,28-,29?,30?/m1/s1
Mol Wt
456.7110000000003
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O
Mol Log P
7.089500000000008
Version
v2
In Ch Ikey
QGJZLNKBHJESQX-XIDSCRBQSA-N
Ob Score
16.911806
Suppress
0
Num Hdonors
2
Drug Likeness
0.436
Num Hacceptors
2
Isomeric Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O
Herb Alias Names
SCHEMBL13637457
Molecular Weight
472.360
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O4
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.5730.939
Quantitative Estimate Of Drug Likeness（Qed）
0.436