IngredientID 6624

5,7,3',4'-tetrahydroxy-8-methoxyflavonol-3-o-beta-d-galactoside

C22H22O13

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6624
Core Entity Id: 10541
Source Entity Count: 1
Preferred Name: 5,7,3',4'-tetrahydroxy-8-methoxyflavonol-3-o-beta-d-galactoside
Name En
Pubchem Id: 5321870
Smiles Canonical: COC1=C(C=C(C2=C1OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O
Molecular Formula: C22H22O13
Molecular Weight: 494.4050
Inchikey: HBKIRGQPEXVXGB-FEJUOSLESA-N
Inchi: InChI=1S/C22H22O13/c1-32-19-11(27)5-10(26)13-15(29)21(35-22-17(31)16(30)14(28)12(6-23)33-22)18(34-20(13)19)7-2-3-8(24)9(25)4-7/h2-5,12,14,16-17,22-28,30-31H,6H2,1H3/t12-,14+,16+,17-,22+/m1/s1
Isomeric Smiles: COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O
Cas Id
Ob Score
Mol Logp: -0.5303
Num H Donors: 8
Num H Acceptors: 13
Num Rotatable Bonds: 5
Drug Likeness: 0.2090
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5,7,3',4'-Tetrahydroxy-8-methoxyflavonol-3-O-beta-D-galactoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5,7,3',4'-Tetrahydroxy-8-methoxyflavonol-3-O-beta-D-galactoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

5,7,3',4'-tetrahydroxy-8-methoxyflavonol-3-o-beta-d-galactoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5,7,3',4'-tetrahydroxy-8-methoxyflavonol-3-o-beta-d-galactoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

DI YANG DUE

Role

TCM_name2

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

DI YANG DUE

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN011189

Tcmid

2111132038

Pub Chem

5321870

Tcmbank

TCMBANKIN018187

Etcm Ingredient

5,7,3',4'-Tetrahydroxy-8-methoxyflavonol-3-O-beta-D-galactoside

Itcmdb Generated

ITX-INGREDIENT-1AE155CC2D81ITX-INGREDIENT-B3352067367B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C22H22O13/c1-32-19-11(27)5-10(26)13-15(29)21(35-22-17(31)16(30)14(28)12(6-23)33-22)18(34-20(13)19)7-2-3-8(24)9(25)4-7/h2-5,12,14,16-17,22-28,30-31H,6H2,1H3/t12-,14+,16+,17-,22+/m1/s1

Mol Wt

494.4050000000001

Mol Log P

-0.5303000000000008

In Ch Ikey

HBKIRGQPEXVXGB-FEJUOSLESA-N

Tcm Name2

DI YANG DUE

Reference

Num Hdonors

Drug Likeness

0.209

Num Hacceptors

Isomeric Smiles

COC1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O

Canonical Smiles

COC1=C(C=C(C2=C1OC(=C(C2=O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O)O

Molecular Weight

494.110

Molecular Formula

C22H22O13

Molecular Formula

C22H22O13

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.008

Quantitative Estimate Of Drug Likeness（Qed）

0.209