IngredientID 4311
(3e,6s,7s)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
C12H16O4
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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4311
- Core Entity Id
- 7979
- Source Entity Count
- 1
- Preferred Name
- (3e,6s,7s)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
- Name En
- Pubchem Id
- 10036566
- Smiles Canonical
- CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
- Molecular Formula
- C12H16O4
- Molecular Weight
- 224.2560
- Inchikey
- DQNGMIQSXNGHOA-UMEXKXKESA-N
- Inchi
- InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4+/t8-,11+/m0/s1
- Isomeric Smiles
- CCC/C=C/1\C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1
- Cas Id
- Ob Score
- 22.0009
- Mol Logp
- 1.0394
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3E,6S,7S)-3-Butylidene-6,7-Dihydroxy-4,5,6,7-Tetrahydroisobenzofuran-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3E,6S,7S)-3-Butylidene-6,7-Dihydroxy-4,5,6,7-Tetrahydroisobenzofuran-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3e,6s,7s)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3e,6s,7s)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
94596-28-8
Role
alias
Source
HERB_v2
Preferred
No
Name
94596-28-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948956
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948956
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL499010
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL499010
Role
alias
Source
itcmdb_public
Preferred
No
Name
senkyunolide I
Role
alias
Source
itcmdb_public
Preferred
No
Name
senkyunolide I
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one94596-28-8AKOS032948956CHEMBL499010senkyunolide I
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008453
Npass
NPC6099
Tcmsp
MOL011769
Sym Map
SMIT12622
Pub Chem
10036566
Tcmbank
TCMBANKIN006964
Etcm Ingredient
(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydroisobenzofuran-1-one
Itcmdb Generated
ITX-INGREDIENT-8297A7A77AC2
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4+/t8-,11+/m0/s1
Mol Wt
224.2559999999999
Mol Log P
1.0394
Version
v1,v2
In Ch Ikey
DQNGMIQSXNGHOA-UMEXKXKESA-N
Ob Score
22.00087722.0008773522.001
Suppress
0
Num Hdonors
2
Drug Likeness
0.688
Num Hacceptors
4
Isomeric Smiles
CCC/C=C/1\C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1
Molecule Weight
224.28
Canonical Smiles
CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
Herb Alias Names
senkyunolide I94596-28-8CHEMBL499010AKOS032948956(3E,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Molecular Weight
224.100
Molecular Weight
224.28
Molecular Formula
C12H16O4
Molecular Formula
C12H16O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.575
Quantitative Estimate Of Drug Likeness（Qed）
0.715