IngredientID 49789
2 alpha, 3 beta, 19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid
C30H48O6
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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49789
- Core Entity Id
- 92800
- Source Entity Count
- 1
- Preferred Name
- 2 alpha, 3 beta, 19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid
- Name En
- Pubchem Id
- 95223073
- Smiles Canonical
- C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
- Molecular Formula
- C30H48O6
- Molecular Weight
- 505.0000
- Inchikey
- YCOKATFNRPZIIU-WYKWTITISA-N
- Inchi
- InChI=1S/C30H48O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-21-25(2)15-19(32)23(33)26(3,16-31)20(25)10-11-28(21,27)5/h7,17,19-23,31-33,36H,8-16H2,1-6H3,(H,34,35)/t17-,19-,20+,21-,22-,23+,25+,26+,27-,28-,29-,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0000
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 118.0000
- Molecular Volume
- 370.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2 alpha, 3 beta, 19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2 alpha, 3 beta, 19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN032695
Etcm Ingredient
2 alpha, 3 beta, 19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-A47A233C5936ITX-INGREDIENT-FED5BEC91899
Attributes
Merged source attributes and domain-specific metadata.
Alog P
3
Smiles
[C@]1([H])(O[H])[C@@]([C@]2([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]3(C(O[H])=O)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])[C@@]1([H])O[H])(C([H])([H])[H])C([H])([H])O[H]
37 Flag
37
C Count
30
N Count
0
O Count
6
P Count
0
S Count
0
Tcm Name
金樱子
Mol2 Path
/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/金樱子/Structure/2 alpha, 3 beta, 19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid.mol2
Tcm Name En
Rosa laevigata
Level1 Name
14.收涩药(17-17)
Level2 Name
3.固精缩尿止带药(6-6)
Num H Donors
5
Level1 Name En
astringent medicinal
Level2 Name En
secure essence, reduce urination and check vaginal discharge
Num H Acceptors
6
Molecular Weight
504.350
Molecular Volume
370
Molecular Weight
505
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Num Rotatable Bonds
2
Molecular Polar Surface Area
118
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.361