IngredientID 31912

Rhusflavanone

C30H22O10

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31912
Core Entity Id: 38661
Source Entity Count: 1
Preferred Name: Rhusflavanone
Name En
Pubchem Id: 466314
Smiles Canonical: C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O
Molecular Formula: C30H22O10
Molecular Weight: 542.4960
Inchikey: YBDIZQWDBBOOFB-UHFFFAOYSA-N
Inchi: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-9,12,22-23,31-34,37-38H,10-11H2
Isomeric Smiles: C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O
Cas Id
Ob Score
Mol Logp: 5.0002
Num H Donors: 6
Num H Acceptors: 10
Num Rotatable Bonds: 3
Drug Likeness: 0.2070
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Rhusflavanone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Rhusflavanone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Rhusflavanone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

野器树子

Role

TCM_name

Source

TCMBank

Preferred

Name

YE QI SHU ZI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Woods Lcaquertree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-6,8'-bichromene-4,4'-dione

Role

alias

Source

HERB_v2

Preferred

Name

5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-6,8'-bichromene-4,4'-dione

Role

alias

Source

itcmdb_public

Preferred

Name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL303495

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL303495

Role

alias

Source

itcmdb_public

Preferred

Name

Rhusflavanon

Role

alias

Source

itcmdb_public

Preferred

Name

Rhusflavanon

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL617168

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL617168

Role

alias

Source

HERB_v2

Preferred

Name

YBDIZQWDBBOOFB-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

YBDIZQWDBBOOFB-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

[6,8'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-

Role

alias

Source

itcmdb_public

Preferred

Name

[6,8'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-

Role

alias

Source

HERB_v2

Preferred

Name

[6,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, [S-(R*,R*)]-

Role

alias

Source

HERB_v2

Preferred

Name

[6,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, [S-(R*,R*)]-

Role

alias

Source

itcmdb_public

Preferred

Name

Rhusflavone

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

(2S,2'S)-2,2',3,3'-Tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bi(4H-1-benzopyran)-4,4'-dione

Role

alias

Source

HERB_v2

Preferred

Name

(2S,2'S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[6,8'-bichromane]-4,4'-dione

Role

alias

Source

itcmdb_public

Preferred

Name

53060-72-3

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID201346726

Role

alias

Source

itcmdb_public

Preferred

Name

NS00097290

Role

alias

Source

HERB_v2

Preferred

Name

Rhusflavanone, >=95% (LC/MS-ELSD)

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

野器树子YE QI SHU ZIWoods Lcaquertree5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-6,8'-bichromene-4,4'-dione8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-oneCHEMBL303495RhusflavanonSCHEMBL617168YBDIZQWDBBOOFB-UHFFFAOYSA-N[6,8'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[6,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, [S-(R*,R*)]-Rhusflavone(2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one(2S,2'S)-2,2',3,3'-Tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-6,8'-bi(4H-1-benzopyran)-4,4'-dione(2S,2'S)-5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[6,8'-bichromane]-4,4'-dione53060-72-3DTXSID201346726NS00097290Rhusflavanone, >=95% (LC/MS-ELSD)

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042292HBIN042293

Npass

NPC51760NPC134171

Tcmid

1880618807

Tcm Id

20644

Pub Chem

46631412114300

Tcmbank

TCMBANKIN000893TCMBANKIN007826

Itcmdb Generated

ITX-INGREDIENT-B8713ABB9860ITX-INGREDIENT-BBE3DE58DF01

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-9,12,22-23,31-34,37-38H,10-11H2

Mol Wt

542.4960000000003

Mol Log P

5.000200000000007

In Ch Ikey

YBDIZQWDBBOOFB-UHFFFAOYSA-N

Tcm Name

野器树子

Tcm Name2

YE QI SHU ZI

Mol2 Path

/TCM_database/2007_3d_all/18821.mol2

Reference

660, 1521

Num Hdonors

Tcm Name En

Woods Lcaquertree

Drug Likeness

0.207

Num Hacceptors

Isomeric Smiles

C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O

Canonical Smiles

C1C(OC2=C(C1=O)C(=C(C(=C2)O)C3=C4C(=C(C=C3O)O)C(=O)CC(O4)C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)O

Herb Alias Names

Rhusflavanon8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chroman-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-oneSCHEMBL617168CHEMBL303495YBDIZQWDBBOOFB-UHFFFAOYSA-N[6,8'-Bi-2H-1-benzopyran]-4,4'(3H,3'H)-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-[6,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, [S-(R*,R*)]-5,5',7,7'-Tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro-4H,4'H-6,8'-bichromene-4,4'-dione

Molecular Formula

C30H22O10

Num Rotatable Bonds