ITCMDBv1
IngredientID 460

2,3-dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one

C16H20O4

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
460
Core Entity Id
3704
Source Entity Count
1
Preferred Name
2,3-dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Name En
Pubchem Id
5316705
Smiles Canonical
CC1CC(=O)C2=C(C(=C(C(=C2O1)CC=C(C)C)O)C)O
Molecular Formula
C16H20O4
Molecular Weight
276.3320
Inchikey
AYZIOXCAUZYPGY-UHFFFAOYSA-N
Inchi
InChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)15(19)13-12(17)7-9(3)20-16(11)13/h5,9,18-19H,6-7H2,1-4H3
Isomeric Smiles
CC1CC(=O)C2=C(C(=C(C(=C2O1)CC=C(C)C)O)C)O
Cas Id
Ob Score
Mol Logp
3.2686
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.8140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2,3-Dihydro-5,7-Dihydroxy-2,6-Dimethyl-8-(3-Methyl-2-Butenyl)-4H-1-Benzopyran-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSUJH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:228970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228970
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

5,7-dihydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-oneAC1NSUJHCHEBI:228970

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003999
Npass
NPC305229
Tcmid
5591
Sym Map
SMIT15064
Pub Chem
5316705
Tcmbank
TCMBANKIN002065
Etcm Ingredient
2,3-Dihydro-5,7-dihydroxy-2,6-dimethyl-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Itcmdb Generated
ITX-INGREDIENT-633D3A57181A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)15(19)13-12(17)7-9(3)20-16(11)13/h5,9,18-19H,6-7H2,1-4H3
Mol Wt
276.332
Smiles
CC1CC(=O)C2=C(C(=C(C(=C2O1)CC=C(C)C)O)C)O
Mol Log P
3.268620000000003
Version
v1,v2
In Ch Ikey
AYZIOXCAUZYPGY-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.814
Num Hacceptors
4
Isomeric Smiles
CC1CC(=O)C2=C(C(=C(C(=C2O1)CC=C(C)C)O)C)O
Canonical Smiles
CC1CC(=O)C2=C(C(=C(C(=C2O1)CC=C(C)C)O)C)O
Herb Alias Names
CHEBI:2289705,7-dihydroxy-2,6-dimethyl-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Molecular Weight
276.140
Molecular Weight
276.33 g/mol
Molecule Formula
C16H20O4
Molecular Formula
C16H20O4
Molecular Formula
C16H20O4
Molecular Formula
C16H20O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.153
Quantitative Estimate Of Drug Likeness（Qed）
0.814