Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41283
- Core Entity Id
- 84294
- Source Entity Count
- 1
- Preferred Name
- 3-O-Acetylursolic Acid
- Name En
- Pubchem Id
- 162889346
- Smiles Canonical
- CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C
- Molecular Formula
- C32H50O4
- Molecular Weight
- 498.3700
- Inchikey
- PHFUCJXOLZAQNH-HESQHPNESA-N
- Inchi
- InChI=1S/C32H50O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,29+,30-,31-,32+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 7.9000
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 63.6000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Acetyl Ursolic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-O-Acetyl Ursolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-Acetylursolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-Acetylursolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
女贞子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
秋木瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NV ZHEN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIU MU GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common FIoweringquince
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Glossy Privet Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-O-Acetyl Ursolic Acid女贞子秋木瓜NV ZHEN ZIQIU MU GUACommon FIoweringquinceGlossy Privet Fruit
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT21215SMIT21220
Tcmbank
TCMBANKIN004038TCMBANKIN037920
Etcm Ingredient
3-O-Acetyl ursolic acid3-O-Acetylursolic acid
Itcmdb Generated
ITX-INGREDIENT-06BBB9874211ITX-INGREDIENT-18975134FA92ITX-INGREDIENT-2B69B342E14DITX-INGREDIENT-609B9F5F5E37ITX-INGREDIENT-6F1322151EE0ITX-INGREDIENT-9BA86A3CD56D
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredientsOther ingredients
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(=O)O[H])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(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)C([H])([H])[H]
Version
v2
Suppress
0
Tcm Name
女贞子秋木瓜
Tcm Name2
NV ZHEN ZIQIU MU GUA
Mol2 Path
/TCM_database/2003_3d_all/149.mol2/TCM_database/2007_3d_all/00530.mol2
Reference
610610, 660, 4163, 5254
Tcm Name En
Common FIoweringquinceGlossy Privet Fruit
Molecular Weight
498.370
Molecule Formula
C32H52O4
Molecular Formula
C32H50O4
Molecular Formula
C32H50O4
Fda Maximum Daily Dose (Fdamdd)
0.5050.810
Quantitative Estimate Of Drug Likeness（Qed）
0.313