ITCMDBv1
IngredientID 44691

2 alpha,3 alpha,19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid beta-D-glucopyranosyl ester

C36H58O11

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
44691
Core Entity Id
87702
Source Entity Count
1
Preferred Name
2 alpha,3 alpha,19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid beta-D-glucopyranosyl ester
Name En
Pubchem Id
162914377
Smiles Canonical
C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)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
C36H58O11
Molecular Weight
667.0000
Inchikey
WKKBYJLXSKPKSC-GTCZPMKTSA-N
Inchi
InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29+,31+,32-,33-,34-,35-,36+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
1.0000
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
Polar Surface Area
197.0000
Molecular Volume
471.0000
Alogp
1.0000

Names

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

Name
2 alpha,3 alpha,19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid beta-D-glucopyranosyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2 alpha,3 alpha,19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid beta-D-glucopyranosyl ester
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN015942
Etcm Ingredient
2 alpha,3 alpha,19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid beta-D-glucopyranosyl ester
Itcmdb Generated
ITX-INGREDIENT-C633C327E355ITX-INGREDIENT-FCD04193808A

Attributes

Merged source attributes and domain-specific metadata.

Alog P
1
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[C@]4([H])O[C@]([H])( C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])=O)C([H])([H])C5([H])[H])[C@@]56C([H])([H])[H])[C@@]6(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
36
N Count
0
O Count
11
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 alpha,19 alpha, 23-tetrahydroxyurs-12-en-28-oic acid beta-D-glucopyranosyl ester.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
8
Level1 Name En
astringent medicinal
Level2 Name En
secure essence, reduce urination and check vaginal discharge
Num H Acceptors
11
Molecular Weight
666.400
Molecular Volume
471
Molecular Weight
667
Molecular Formula
C36H58O11
Molecular Formula
C36H58O11
Num Rotatable Bonds
5
Molecular Polar Surface Area
197
Fda Maximum Daily Dose (Fdamdd)
0.405
Quantitative Estimate Of Drug Likeness（Qed）
0.160