ITCMDBv1
IngredientID 578

23-hydroxyursolic acid

C30H48O4

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Herb: 7Ingredient: 1Target: 3Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
578
Core Entity Id
3835
Source Entity Count
1
Preferred Name
23-hydroxyursolic acid
Name En
Pubchem Id
14136881
Smiles Canonical
C(O[H])(=O)[C@]1([C@@](C(=C([H])C([H])([H])[C@]([H])([C@](C([H])([H])[H])([C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]3([H])O[H])C([H])([H])C3([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C2([H]) [H])[C@]45C([H])([H])[H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C5([H])[H]
Molecular Formula
C30H48O4
Molecular Weight
472.7100
Inchikey
NZCULBURCGAPSF-PQWKYGPVSA-N
Inchi
InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Cas Id
Ob Score
28.7190
Mol Logp
6.0619
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.4270
Polar Surface Area
78.0000
Molecular Volume
357.0000
Alogp
5.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
23-Hydroxyursolic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
23-Hydroxyursolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
23-hydroxyursolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
23-hydroxyursolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
23-hydroxyursolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23-hydroxyursolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
凌霄花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Campsis grandiflora
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Campsis grandiflora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-23-Hydroxyursolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-23-Hydroxyursolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
1I1MDP27ZG
Role
alias
Source
HERB_v2
Preferred
No
Name
1I1MDP27ZG
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-deoxyasiatic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-deoxyasiatic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
23- hydroxyursolicacid
Role
alias
Source
TCMBank
Preferred
No
Name
94414-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
94414-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67896
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67896
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL523622
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL523622
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-1I1MDP27ZG
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1I1MDP27ZG
Role
alias
Source
itcmdb_public
Preferred
No
Name
URS-12-EN-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
URS-12-EN-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

凌霄花Campsis grandiflora(+)-23-Hydroxyursolic acid(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid1I1MDP27ZG2-deoxyasiatic acid23- hydroxyursolicacid94414-19-4CHEBI:67896CHEMBL523622UNII-1I1MDP27ZGURS-12-EN-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004121
Npass
NPC61543
Tcmid
108192641532283
Tcmsp
MOL006498MOL007247
Sym Map
SMIT08106
Pub Chem
14136881
Tcmbank
TCMBANKIN043856
Etcm Ingredient
23-hydroxyursolic acid
Itcmdb Generated
ITX-INGREDIENT-43E555833E56

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
5
In Ch I
InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Mol Wt
472.7100000000002
Smiles
C(O[H])(=O)[C@]1([C@@](C(=C([H])C([H])([H])[C@]([H])([C@](C([H])([H])[H])([C@@]2([H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]3([H])O[H])C([H])([H])C3([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C2([H]) [H])[C@]45C([H])([H])[H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C([H])([H])C5([H])[H]
37 Flag
37
C Count
30
Mol Log P
6.061900000000008
N Count
0
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
NZCULBURCGAPSF-PQWKYGPVSA-N
Ob Score
28.71928.71904528.71904539
Suppress
0
Tcm Name
凌霄花
Tcm Name2
Campsis grandiflora
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/凌霄花/Campsis grandiflora/structure/23-hydroxyursolic acid.mol2
Reference
4986, 5016
Num Hdonors
3
Tcm Name En
Campsis grandiflora
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
3
Drug Likeness
0.427
Num Hacceptors
3
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Molecule Weight
472.78
Num H Acceptors
4
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1C)C)C(=O)O
Herb Alias Names
94414-19-42-deoxyasiatic acid(+)-23-Hydroxyursolic acidCHEBI:67896UNII-1I1MDP27ZGURS-12-EN-28-oic acid, 3,23-dihydroxy-, (3beta,4alpha)-1I1MDP27ZGCHEMBL523622(1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Molecular Weight
472.360
Molecular Volume
357
Molecular Weight
473
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
2
Num Rotatable Bonds
2
Molecular Polar Surface Area
78
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.427