ITCMDBv1
IngredientID 351

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone

C20H18O6

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Herb: 1Ingredient: 1Target: 18Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
351
Core Entity Id
3351
Source Entity Count
1
Preferred Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone
Name En
Pubchem Id
14604081
Smiles Canonical
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C
Molecular Formula
C20H18O6
Molecular Weight
354.3580
Inchikey
AFJYQKPCJLMHCC-UHFFFAOYSA-N
Inchi
InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-23,25H,5H2,1-2H3
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C
Cas Id
129145-53-5
Ob Score
44.1520
Mol Logp
3.7911
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.4210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-6-(3-Methylbut-2-Enyl)Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030553579
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030553579
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50358101
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50358101
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175547
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:175547
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1915459
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1915459
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101128143
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101128143
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gancaonin O
Role
alias
Source
HERB_v2
Preferred
No
Name
Gancaonin O
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110726
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110726
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4836863
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4836863
Role
alias
Source
itcmdb_public
Preferred
No
Name
gancaonin O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gancaonin o
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-chromenone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-AKOS030553579BDBM50358101CHEBI:175547CHEMBL1915459DTXSID101128143Gancaonin OLMPK12110726SCHEMBL4836863

Cross References

Trusted external identifiers retained for this final record.

Cas
129145-53-5
Herb
HBIN003876HBIN027184
Npass
NPC3825
Tcmsp
MOL004866
Sym Map
SMIT06713
Tcm Id
4172
Pub Chem
14604081
Tcmbank
TCMBANKIN011180TCMBANKIN010577
Etcm Ingredient
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromonegancaonin O
Itcmdb Generated
ITX-INGREDIENT-B126ACD62291ITX-INGREDIENT-ECF536646D91

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H18O6/c1-10(2)3-5-12-14(22)8-18-19(20(12)25)16(24)9-17(26-18)11-4-6-13(21)15(23)7-11/h3-4,6-9,21-23,25H,5H2,1-2H3
Mol Wt
354.3580000000001
Cas Id
129145-53-5
Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C
Mol Log P
3.791100000000003
Version
v1,v2
In Ch Ikey
AFJYQKPCJLMHCC-UHFFFAOYSA-N
Ob Score
44.15196144.1519612644.152
Suppress
0
Num Hdonors
4
Drug Likeness
0.421
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C
Molecule Weight
354.38
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C
Herb Alias Names
Gancaonin O4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-buten-1-yl)-CHEMBL19154592-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-oneSCHEMBL4836863CHEBI:175547DTXSID101128143BDBM50358101LMPK12110726AKOS030553579
Molecular Weight
354.110
Molecular Weight
354.35
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.278
Quantitative Estimate Of Drug Likeness（Qed）
0.421