IngredientID 33594

Sophoflavescenol

C21H20O6

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Ingredient: 1Target: 12Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33594
Core Entity Id: 40534
Source Entity Count: 1
Preferred Name: Sophoflavescenol
Name En
Pubchem Id: 9929189
Smiles Canonical: CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C
Molecular Formula: C21H20O6
Molecular Weight: 368.3850
Inchikey: VMLJAWUWVVHRNG-UHFFFAOYSA-N
Inchi: InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
Isomeric Smiles: CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C
Cas Id
Ob Score
Mol Logp: 4.0941
Num H Donors: 3
Num H Acceptors: 6
Num Rotatable Bonds: 4
Drug Likeness: 0.6000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sophoflavescenol

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Sophoflavescenol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sophoflavescenol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sophoflavescenol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sophoflavescenol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

sophoflavescenol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

216450-65-6

Role

alias

Source

HERB_v2

Preferred

Name

216450-65-6

Role

alias

Source

SymMap_v2

Preferred

Name

216450-65-6

Role

alias

Source

TCMBank

Preferred

Name

216450-65-6

Role

alias

Source

itcmdb_public

Preferred

Name

3,7-Dihydroxy-2-(4-hydroxy-phenyl)-5-methoxy-8-(3-methyl-but-2-enyl)-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3,7-Dihydroxy-2-(4-hydroxy-phenyl)-5-methoxy-8-(3-methyl-but-2-enyl)-chromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4H-chromen-4-one

Role

alias

Source

SymMap_v2

Preferred

Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4H-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

AK685650

Role

alias

Source

SymMap_v2

Preferred

Name

AK685650

Role

alias

Source

TCMBank

Preferred

Name

AKOS032945037

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS032945037

Role

alias

Source

TCMBank

Preferred

Name

BCP24815

Role

alias

Source

HERB_v2

Preferred

Name

BCP24815

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50116711

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50116711

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM50116711

Role

alias

Source

TCMBank

Preferred

Name

BDBM50116711

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL77651

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL77651

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL77651

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL77651

Role

alias

Source

itcmdb_public

Preferred

Name

CS-6033

Role

alias

Source

SymMap_v2

Preferred

Name

CS-6033

Role

alias

Source

TCMBank

Preferred

Name

D00QCL

Role

alias

Source

SymMap_v2

Preferred

Name

D00QCL

Role

alias

Source

TCMBank

Preferred

Name

HY-N2284

Role

alias

Source

TCMBank

Preferred

Name

HY-N2284

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N2284

Role

alias

Source

SymMap_v2

Preferred

Name

HY-N2284

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12112538

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12112538

Role

alias

Source

SymMap_v2

Preferred

Name

LMPK12112538

Role

alias

Source

TCMBank

Preferred

Name

LMPK12112538

Role

alias

Source

itcmdb_public

Preferred

Name

MolPort-039-339-033

Role

alias

Source

TCMBank

Preferred

Name

MolPort-039-339-033

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL14563970

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL14563970

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL14563970

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL14563970

Role

alias

Source

TCMBank

Preferred

Name

SOPHOFLAVESCENOL

Role

alias

Source

TCMBank

Preferred

Name

SOPHOFLAVESCENOL

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC4199939

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC4199939

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

216450-65-63,7-Dihydroxy-2-(4-hydroxy-phenyl)-5-methoxy-8-(3-methyl-but-2-enyl)-chromen-4-one3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-4H-chromen-4-one3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-oneAK685650AKOS032945037BCP24815BDBM50116711CHEMBL77651CS-6033D00QCLHY-N2284LMPK12112538MolPort-039-339-033SCHEMBL14563970ZINC4199939

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN044345

Npass

NPC216538

Tcmid

20062

Sym Map

SMIT17751

Pub Chem

9929189

Tcmbank

TCMBANKIN046636

Etcm Ingredient

Sophoflavescenol

Itcmdb Generated

ITX-INGREDIENT-23665C6B9EBE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C21H20O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3

Mol Wt

368.385

Smiles

CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C

Mol Log P

4.094100000000004

Version

v1,v2

In Ch Ikey

VMLJAWUWVVHRNG-UHFFFAOYSA-N

Suppress

Mol2 Path

/TCM_database/2007_3d_all/20078.mol2

Reference

4430

Num Hdonors

Drug Likeness

0.6

Num Hacceptors

Isomeric Smiles

CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C

Canonical Smiles

CC(=CCC1=C2C(=C(C=C1O)OC)C(=O)C(=C(O2)C3=CC=C(C=C3)O)O)C

Herb Alias Names

216450-65-63,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)chromen-4-oneCHEMBL776513,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-oneSCHEMBL14563970BCP24815HY-N2284BDBM50116711LMPK12112538

Molecular Weight

368.130

Molecular Weight

368.4 g/mol

Molecular Formula

C21H20O6

Molecular Formula

C21H20O6

Molecular Formula

C21H20O6

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.030

Quantitative Estimate Of Drug Likeness（Qed）

0.600