IngredientID 6991

Flavone der.

C17H14O5

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6991
Core Entity Id: 10952
Source Entity Count: 1
Preferred Name: Flavone der.
Name En
Pubchem Id: 321346
Smiles Canonical: COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O
Molecular Formula: C17H14O5
Molecular Weight: 298.2940
Inchikey: CKEXCBVNKRHAMX-UHFFFAOYSA-N
Inchi: InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
Isomeric Smiles: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O
Cas Id: 5128-44-9
Ob Score: 27.1238
Mol Logp: 3.1159
Num H Donors: 1
Num H Acceptors: 5
Num Rotatable Bonds: 3
Drug Likeness: 0.8040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

5-Hydroxy-7,4'-Dimethoxyflavanon

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5-Hydroxy-7,4'-Dimethoxyflavanon

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

5-Hydroxy-7,4'-dimethoxyflavanon

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

5-hydroxy-7,4'-dimethoxyflavanon

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5-hydroxy-7,4'-dimethoxyflavanon

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Flavone Der.

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Flavone der.

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Flavone der.

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

13238-06-7

Role

alias

Source

HERB_v2

Preferred

Name

13238-06-7

Role

alias

Source

itcmdb_public

Preferred

Name

4',7-DIMETHOXY-5-HYDROXYFLAVONE

Role

alias

Source

HERB_v2

Preferred

Name

4',7-DIMETHOXY-5-HYDROXYFLAVONE

Role

alias

Source

itcmdb_public

Preferred

Name

4',7-Dimethylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

4',7-Dimethylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-2,3-dihydro-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-2,3-dihydro-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-4',7-dimethoxyflavanone

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-4',7-dimethoxyflavanone

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5128-44-9

Role

alias

Source

itcmdb_public

Preferred

Name

5128-44-9

Role

alias

Source

HERB_v2

Preferred

Name

7,4'-Di-O-methylapigenin

Role

alias

Source

itcmdb_public

Preferred

Name

7,4'-Di-O-methylapigenin

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin 4',7-dimethyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin 4',7-dimethyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin 7,4'-dimethyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin 7,4'-dimethyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Apigenin dimethylether

Role

alias

Source

HERB_v2

Preferred

Name

Apigenin dimethylether

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:157737

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:157737

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL462909

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL462909

Role

alias

Source

HERB_v2

Preferred

Name

CKEXCBVNKRHAMX-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

CKEXCBVNKRHAMX-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

Genkwanin 4'-methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Genkwanin 4'-methyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

NSC271635

Role

alias

Source

HERB_v2

Preferred

Name

NSC271635

Role

alias

Source

itcmdb_public

Preferred

Name

Naringenin 7,4'-dimethyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Naringenin 7,4'-dimethyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL16710295

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL16710295

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

5-Hydroxy-7,4'-Dimethoxyflavanon13238-06-74',7-DIMETHOXY-5-HYDROXYFLAVONE4',7-Dimethylapigenin5-Hydroxy-2,3-dihydro-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one5-Hydroxy-4',7-dimethoxyflavanone5-Hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one5128-44-97,4'-Di-O-methylapigeninApigenin 4',7-dimethyl etherApigenin 7,4'-dimethyl etherApigenin dimethyletherCHEBI:157737CHEMBL462909CKEXCBVNKRHAMX-UHFFFAOYSA-NGenkwanin 4'-methyl etherNSC271635Naringenin 7,4'-dimethyl etherSCHEMBL16710295

Cross References

Trusted external identifiers retained for this final record.

Cas

5128-44-9

Herb

HBIN011641HBIN026552

Npass

NPC29353NPC6407

Tcmid

100234092840929

Tcmsp

MOL003097MOL005911

Sym Map

SMIT05231SMIT07603SMIT15834

Pub Chem

3213465281601

Tcmbank

TCMBANKIN061847

Etcm Ingredient

5-Hydroxy-7,4'-dimethoxyflavanon

Itcmdb Generated

ITX-INGREDIENT-53E2C8919273

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3

Mol Wt

298.294300.31

Cas Id

5128-44-9

Smiles

COC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O

Mol Log P

3.1159000000000023.182800000000002

Version

v1,v2

In Ch Ikey

CKEXCBVNKRHAMX-UHFFFAOYSA-NLZERJKGWTQYMBB-UHFFFAOYSA-N

Ob Score

27.1237666927.12451.540662951.541

Suppress

Num Hdonors

Drug Likeness

0.8040.943

Num Hacceptors

Isomeric Smiles

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)OCOC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O

Molecule Weight

298.31300.33

Canonical Smiles

COC1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)OCOC1=CC=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC)O

Herb Alias Names

5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one13238-06-7Naringenin 7,4'-dimethyl ether5-Hydroxy-4',7-dimethoxyflavanone5-Hydroxy-2,3-dihydro-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-oneNSC271635CHEMBL462909SCHEMBL16710295CHEBI:157737CKEXCBVNKRHAMX-UHFFFAOYSA-N

Molecular Weight

300.100

Molecular Formula

C17H16O5

Molecular Formula

C17H16O5

Molecular Formula

C17H14O5C17H16O5

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.677

Quantitative Estimate Of Drug Likeness（Qed）

0.943