IngredientID 21379

Heveaflavone

C33H24O10

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Herb: 3Ingredient: 1Target: 2Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21379
Core Entity Id: 26950
Source Entity Count: 1
Preferred Name: Heveaflavone
Name En
Pubchem Id: 15559724
Smiles Canonical: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
Molecular Formula: C33H24O10
Molecular Weight: 580.5450
Inchikey: NXPAGAZHSWSUFJ-UHFFFAOYSA-N
Inchi: InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-15,34-35,38H,1-3H3
Isomeric Smiles: COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O
Cas Id: 23132-13-0
Ob Score: 0.8866
Mol Logp: 6.0430
Num H Donors: 3
Num H Acceptors: 10
Num Rotatable Bonds: 6
Drug Likeness: 0.2130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Heveaflavone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Heveaflavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Heveaflavone

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Heveaflavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

heveaflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

23132-13-0

Role

alias

Source

HERB_v2

Preferred

Name

23132-13-0

Role

alias

Source

itcmdb_public

Preferred

Name

3''',8-Biflavone, 4''',5,5''-trihydroxy-4',7,7''-trimethoxy- (8CI)

Role

alias

Source

itcmdb_public

Preferred

Name

3''',8-Biflavone, 4''',5,5''-trihydroxy-4',7,7''-trimethoxy- (8CI)

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032948160

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032948160

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4047

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4047

Role

alias

Source

itcmdb_public

Preferred

Name

YAA13213

Role

alias

Source

HERB_v2

Preferred

Name

YAA13213

Role

alias

Source

itcmdb_public

Preferred

Name

7,4',7''-Tri-O-methyl amentoflavone

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

7,4',7''-tri-o-methyl amentoflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

台湾粗榧

Role

TCM_name

Source

TCMBank

Preferred

Name

TAI WAN CU FEI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Wilson Plumyew

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

23132-13-03''',8-Biflavone, 4''',5,5''-trihydroxy-4',7,7''-trimethoxy- (8CI)4H-1-Benzopyran-4-one, 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-5-Hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one5-hydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-oneAKOS032948160HY-N4047YAA132137,4',7''-Tri-O-methyl amentoflavone台湾粗榧TAI WAN CU FEIWilson Plumyew

Cross References

Trusted external identifiers retained for this final record.

Cas

23132-13-0

Herb

HBIN029233HBIN012922

Npass

NPC158027

Tcmid

219229472

Tcmsp

MOL007568

Sym Map

SMIT08978

Pub Chem

15559724

Tcmbank

TCMBANKIN045972TCMBANKIN042224TCMBANKIN061833

Etcm Ingredient

Heveaflavone7,4',7''-Tri-O-methyl amentoflavone

Itcmdb Generated

ITX-INGREDIENT-ACFDFB51E6BEITX-INGREDIENT-51F9954FE8C8ITX-INGREDIENT-80A8BDF01388

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-15,34-35,38H,1-3H3

Mol Wt

580.5450000000004

Cas Id

23132-13-0

Smiles

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O

Mol Log P

6.043000000000006

Version

v1,v2

In Ch Ikey

NXPAGAZHSWSUFJ-UHFFFAOYSA-N

Ob Score

0.8866270.8866273010.887

Suppress

Tcm Name

台湾粗榧

Tcm Name2

TAI WAN CU FEI

Mol2 Path

/TCM_database/2007_3d_all/09473.mol2

Reference

660

Num Hdonors

Tcm Name En

Wilson Plumyew

Drug Likeness

0.213

Num Hacceptors

Isomeric Smiles

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O

Molecule Weight

580.57

Canonical Smiles

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)O

Herb Alias Names

23132-13-05-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one4H-1-Benzopyran-4-one, 5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-3''',8-Biflavone, 4''',5,5''-trihydroxy-4',7,7''-trimethoxy- (8CI)5-Hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-1-benzopyran-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one5-hydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenyl)-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one5-hydroxy-8-(2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl)-7-methoxy-2-(4-methoxyphenyl)chromen-4-oneHY-N4047YAA13213AKOS032948160

Molecular Weight

580.140

Molecular Weight

580.54

Molecular Formula

C33H24O10

Molecular Formula

C33H24O10

Molecular Formula

C33H24O10

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.898

Quantitative Estimate Of Drug Likeness（Qed）

0.213