IngredientID 461
2,3-dihydro-5,7-dihydroxy-2,8-dimethyl-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
C16H20O4
Relationship Network
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Ingredient: 1Target: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 461
- Core Entity Id
- 3705
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydro-5,7-dihydroxy-2,8-dimethyl-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
- Name En
- Pubchem Id
- 5316706
- Smiles Canonical
- CC1CC(=O)C2=C(O1)C(=C(C(=C2O)CC=C(C)C)O)C
- Molecular Formula
- C16H20O4
- Molecular Weight
- 276.3320
- Inchikey
- ZSHQWJSVJJBSBS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)16-13(15(11)19)12(17)7-9(3)20-16/h5,9,18-19H,6-7H2,1-4H3
- Isomeric Smiles
- CC1CC(=O)C2=C(O1)C(=C(C(=C2O)CC=C(C)C)O)C
- 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-2,8-dimethyl-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,8-dimethyl-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,8-dimethyl-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dihydro-5,7-dihydroxy-2,8-dimethyl-6-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004000
Tcmid
5592
Pub Chem
5316706
Tcmbank
TCMBANKIN019206
Etcm Ingredient
2,3-Dihydro-5,7-dihydroxy-2,8-dimethyl-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Itcmdb Generated
ITX-INGREDIENT-299D87EB4CD1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20O4/c1-8(2)5-6-11-14(18)10(4)16-13(15(11)19)12(17)7-9(3)20-16/h5,9,18-19H,6-7H2,1-4H3
Mol Wt
276.332
Smiles
CC1CC(=O)C2=C(O1)C(=C(C(=C2O)CC=C(C)C)O)C
Mol Log P
3.268620000000001
In Ch Ikey
ZSHQWJSVJJBSBS-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.814
Num Hacceptors
4
Isomeric Smiles
CC1CC(=O)C2=C(O1)C(=C(C(=C2O)CC=C(C)C)O)C
Canonical Smiles
CC1CC(=O)C2=C(O1)C(=C(C(=C2O)CC=C(C)C)O)C
Molecular Weight
276.140
Molecular Weight
276.33 g/mol
Molecular Formula
C16H20O4
Molecular Formula
C16H20O4
Molecular Formula
C16H20O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.118
Quantitative Estimate Of Drug Likeness（Qed）
0.814