IngredientID 17796
(e)-7-hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2h-1-benzopyran-2-one
C14H14O4
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17796
- Core Entity Id
- 22952
- Source Entity Count
- 1
- Preferred Name
- (e)-7-hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2h-1-benzopyran-2-one
- Name En
- Pubchem Id
- 88813862
- Smiles Canonical
- CC(C)(C=CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2620
- Inchikey
- WXVMDKWVJWQTEJ-AATRIKPKSA-N
- Inchi
- InChI=1S/C14H14O4/c1-14(2,17)6-5-9-7-10-3-4-13(16)18-12(10)8-11(9)15/h3-8,15,17H,1-2H3/b6-5+
- Isomeric Smiles
- CC(C)(/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2827
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-7-Hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2H-1-benzopyran- 2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-7-hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2h-1-benzopyran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e)-7-hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2h-1-benzopyran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-7-hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2h-1-benzopyran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL11664950
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11664950
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11664955
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11664955
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-7-Hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2H-1-benzopyran- 2-oneSCHEMBL11664950SCHEMBL11664955
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024734
Npass
NPC273171
Tcmid
10193
Pub Chem
88813862
Tcmbank
TCMBANKIN022674
Etcm Ingredient
(E)-7-Hydroxy-6-(3-hydroxy-methyl-1-butenyl)-2H-1-benzopyran- 2-one
Itcmdb Generated
ITX-INGREDIENT-365FC382C39A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H14O4/c1-14(2,17)6-5-9-7-10-3-4-13(16)18-12(10)8-11(9)15/h3-8,15,17H,1-2H3/b6-5+
Mol Wt
246.262
Smiles
CC(C)(C=CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Mol Log P
2.282700000000002
In Ch Ikey
WXVMDKWVJWQTEJ-AATRIKPKSA-N
Num Hdonors
2
Drug Likeness
0.797
Num Hacceptors
4
Isomeric Smiles
CC(C)(/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Canonical Smiles
CC(C)(C=CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
Herb Alias Names
SCHEMBL11664950SCHEMBL11664955
Molecular Weight
246.090
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.514
Quantitative Estimate Of Drug Likeness（Qed）
0.797