ITCMDBv1
IngredientID 42095

2alpha,3alpha,19alpha,24-tetrahydroxyurs-12en-28oic acid 28-O-D-glucopyranoside

C36H58O11

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42095
Core Entity Id
85106
Source Entity Count
1
Preferred Name
2alpha,3alpha,19alpha,24-tetrahydroxyurs-12en-28oic acid 28-O-D-glucopyranoside
Name En
Pubchem Id
100956042
Smiles Canonical
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@](O[H])(C([H])([H])[H])[C@@](C([H])([H])[H])([H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]([H])(O[C@@]([H])(C( [H])([H])O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@@]([H]C([H])([H])O([H])[H] )(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula
C36H58O11
Molecular Weight
667.0000
Inchikey
WKKBYJLXSKPKSC-FOPKSECYSA-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
2.0000
Num H Donors
8
Num H Acceptors
10
Num Rotatable Bonds
5
Drug Likeness
Polar Surface Area
183.0000
Molecular Volume
481.0000
Alogp
2.0000

Names

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

Name
2alpha,3alpha,19alpha,24-tetrahydroxyurs-12en-28oic acid 28-O-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,3alpha,19alpha,24-tetrahydroxyurs-12en-28oic,acid,28-o-d-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
夏枯草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Prunella vulgaris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2alpha,3alpha,19alpha,24-tetrahydroxyurs-12en-28oic,acid,28-o-d-glucopyranoside夏枯草Prunella vulgaris2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN006775
Etcm Ingredient
2alpha,3alpha,19alpha,24-tetrahydroxyurs-12en-28oic,acid,28-o-d-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-2771C28C2BBCITX-INGREDIENT-B3BA8A53A839

Attributes

Merged source attributes and domain-specific metadata.

Alog P
2
Smiles
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])([C@@](O[H])(C([H])([H])[H])[C@@](C([H])([H])[H])([H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@@]([H])(O[C@@]([H])(C( [H])([H])O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=C([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C@@]5(C([H])([H])[H])C([H])([H])C6([H])[H])[C@@]6([H])[C@@]([H]C([H])([H])O([H])[H] )(C([H])([H])[H])[C@]1([H])O[H]
37 Flag
37
C Count
37
N Count
0
O Count
10
P Count
0
S Count
0
Tcm Name
夏枯草
Mol2 Path
/TCM_database/2.清热药(64-64)/1.清热泻火药(13-13)/夏枯草/structure/2alpha,3alpha,19alpha,24-tetrahydroxyurs-12en-28oic acid 28-O-D-glucopyranoside.mol2
Tcm Name En
Prunella vulgaris
Level1 Name
2.清热药(64-64)
Level2 Name
1.清热泻火药(13-13)
Num H Donors
8
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and fire-purging medicinal
Num H Acceptors
10
Molecular Weight
666.400
Molecular Volume
481
Molecular Weight
667
Molecular Formula
C36H58O11
Molecular Formula
C37H62O10
Num Rotatable Bonds
5
Molecular Polar Surface Area
183
Fda Maximum Daily Dose (Fdamdd)
0.945
Quantitative Estimate Of Drug Likeness（Qed）
0.160