IngredientID 5088

3'-o-methyl taxifolin

C16H14O7

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Herb: 3Ingredient: 1Target: 12Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 5088
Core Entity Id: 8846
Source Entity Count: 1
Preferred Name: 3'-o-methyl taxifolin
Name En
Pubchem Id: 26194552
Smiles Canonical: COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Formula: C16H14O7
Molecular Weight: 318.2810
Inchikey: JWYULKXTGMJKKM-JKSUJKDBSA-N
Inchi: InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3
Isomeric Smiles: COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Cas Id
Ob Score: 48.3570
Mol Logp: 1.4893
Num H Donors: 4
Num H Acceptors: 7
Num Rotatable Bonds: 2
Drug Likeness: 0.6630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

3'-O-Methyl Taxifolin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(+)-Dihydroisorhamnetin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-dihydroisorhamnetin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-dihydroisorhamnetin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3'-O-Methyl Taxifolin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3'-O-methyl taxifolin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3'-O-methyltaxifolin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3'-o-methyl taxifolin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3'-o-methyl taxifolin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

三齿拉瑞阿

Role

TCM_name

Source

TCMBank

Preferred

Name

SAN CHI LA RUI A

Role

TCM_name2

Source

TCMBank

Preferred

Name

Creosote-bush

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2R,3R)-2-(3-Methoxy-4-oxidanyl-phenyl)-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-2-(3-Methoxy-4-oxidanyl-phenyl)-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2,3-dihydroisorhamnetin

Role

alias

Source

HERB_v2

Preferred

Name

2,3-dihydroisorhamnetin

Role

alias

Source

itcmdb_public

Preferred

Name

3'-O-Methyltaxifolin

Role

alias

Source

itcmdb_public

Preferred

Name

3'-O-Methyltaxifolin

Role

alias

Source

HERB_v2

Preferred

Name

3,4',5,7-Tetrahydroxy-3'-methoxyflavanone

Role

alias

Source

HERB_v2

Preferred

Name

3,4',5,7-Tetrahydroxy-3'-methoxyflavanone

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

4',5,7-Trihydroxy-3'-methoxydihydroflavonol

Role

alias

Source

itcmdb_public

Preferred

Name

4',5,7-Trihydroxy-3'-methoxydihydroflavonol

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2R,3R)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2R,3R)-

Role

alias

Source

HERB_v2

Preferred

Name

55812-91-4

Role

alias

Source

itcmdb_public

Preferred

Name

55812-91-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1822704

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL1822704

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL9353

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL9353

Role

alias

Source

HERB_v2

Preferred

Name

DIHYDROISORHAMNETIN

Role

alias

Source

HERB_v2

Preferred

Name

DIHYDROISORHAMNETIN

Role

alias

Source

itcmdb_public

Preferred

Name

Isorhamnetin, dihydro-, (+)-

Role

alias

Source

itcmdb_public

Preferred

Name

Isorhamnetin, dihydro-, (+)-

Role

alias

Source

HERB_v2

Preferred

Name

LYS2A6GP1Z

Role

alias

Source

HERB_v2

Preferred

Name

LYS2A6GP1Z

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16887921

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16887921

Role

alias

Source

HERB_v2

Preferred

Name

UNII-LYS2A6GP1Z

Role

alias

Source

HERB_v2

Preferred

Name

UNII-LYS2A6GP1Z

Role

alias

Source

itcmdb_public

Preferred

Name

taxifolin 3'-methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

taxifolin 3'-methyl ether

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(+)-Dihydroisorhamnetin3'-O-methyltaxifolin三齿拉瑞阿SAN CHI LA RUI ACreosote-bush(2R,3R)-2-(3-Methoxy-4-oxidanyl-phenyl)-3,5,7-tris(oxidanyl)-2,3-dihydrochromen-4-one(2R,3R)-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one2,3-dihydroisorhamnetin3,4',5,7-Tetrahydroxy-3'-methoxyflavanone3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one4',5,7-Trihydroxy-3'-methoxydihydroflavonol4H-1-Benzopyran-4-one, 2,3-dihydro-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2R,3R)-55812-91-4CHEMBL1822704CHEMBL9353DIHYDROISORHAMNETINIsorhamnetin, dihydro-, (+)-LYS2A6GP1ZSCHEMBL16887921UNII-LYS2A6GP1Ztaxifolin 3'-methyl ether

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN009367HBIN023908

Npass

NPC13858NPC326037

Tcmid

5651

Tcmsp

MOL006233

Sym Map

SMIT07883

Pub Chem

2619455256658060

Tcmbank

TCMBANKIN023636TCMBANKIN043754

Etcm Ingredient

3'-O-methyl taxifolin3'-O-methyltaxifolin

Itcmdb Generated

ITX-INGREDIENT-4B3FAE5396F5ITX-INGREDIENT-9FE0AD3B68A0

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3InChI=1S/C16H14O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,15-19,21H,1H3/t15-,16+/m0/s1

Mol Wt

318.2809999999999

Smiles

COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Mol Log P

1.4893

Version

v1,v2

In Ch Ikey

JWYULKXTGMJKKM-JKSUJKDBSA-NJWYULKXTGMJKKM-UHFFFAOYSA-N

Ob Score

48.35748.35707248.35707237

Suppress

Tcm Name

三齿拉瑞阿

Tcm Name2

SAN CHI LA RUI A

Mol2 Path

/TCM_database/2007_3d_all/05652.mol2

Reference

1521, 3850

Num Hdonors

Tcm Name En

Creosote-bush

Drug Likeness

0.663

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OCOC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Molecule Weight

318.3

Canonical Smiles

COC1=C(C=CC(=C1)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O

Herb Alias Names

DIHYDROISORHAMNETIN3,4',5,7-Tetrahydroxy-3'-methoxyflavanone4',5,7-Trihydroxy-3'-methoxydihydroflavonol3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one2,3-dihydroisorhamnetintaxifolin 3'-methyl etherCHEMBL1822704SCHEMBL16887921

Molecular Weight

318.070

Molecular Weight

318.28 g/mol

Molecular Formula

C16H14O7

Molecular Formula

C16H14O7

Molecular Formula

C16H14O7

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.039

Quantitative Estimate Of Drug Likeness（Qed）

0.663