IngredientID 459
2,3-dihydro-5,7-dihydroxy-2,6,8-trimethyl-4h-1-benzopyran-4-one
C12H14O4
Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 459
- Core Entity Id
- 3703
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydro-5,7-dihydroxy-2,6,8-trimethyl-4h-1-benzopyran-4-one
- Name En
- Pubchem Id
- 5316707
- Smiles Canonical
- CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O
- Molecular Formula
- C12H14O4
- Molecular Weight
- 222.2400
- Inchikey
- MDVVLGWXQJTHLW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O4/c1-5-4-8(13)9-11(15)6(2)10(14)7(3)12(9)16-5/h5,14-15H,4H2,1-3H3
- Isomeric Smiles
- CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0683
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7050
- 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-2,6,8-trimethyl-4H-1-benzopyran-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,6,8-trimethyl-4h-1-benzopyran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,6,8-trimethyl-4h-1-benzopyran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,6,8-trimethyl-4h-1-benzopyran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003998
Tcmid
5597
Pub Chem
5316707
Tcmbank
TCMBANKIN033613
Etcm Ingredient
2,3-Dihydro-5,7-dihydroxy-2,6,8-trimethyl-4H-1-benzopyran-4-one
Itcmdb Generated
ITX-INGREDIENT-B139AF1299AC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H14O4/c1-5-4-8(13)9-11(15)6(2)10(14)7(3)12(9)16-5/h5,14-15H,4H2,1-3H3
Mol Wt
222.24
Smiles
CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O
Mol Log P
2.06834
In Ch Ikey
MDVVLGWXQJTHLW-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.705
Num Hacceptors
4
Isomeric Smiles
CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O
Canonical Smiles
CC1CC(=O)C2=C(C(=C(C(=C2O1)C)O)C)O
Molecular Weight
222.090
Molecular Weight
222.24 g/mol
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Molecular Formula
C12H14O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.393
Quantitative Estimate Of Drug Likeness（Qed）
0.705