ITCMDBv1
IngredientID 4743

3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide

C12H18O5

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4743
Core Entity Id
8464
Source Entity Count
1
Preferred Name
3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide
Name En
Pubchem Id
5315568
Smiles Canonical
CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
Molecular Formula
C12H18O5
Molecular Weight
242.2710
Inchikey
ZZFPYEQIYOWDGH-UHFFFAOYSA-N
Inchi
InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3
Isomeric Smiles
CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
Cas Id
Ob Score
Mol Logp
0.2342
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.6170
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-N-Butyl-3-Hydroxy-4,5,6,7-Tetrahydro-6,7-Dihydroxy Phthalide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-N-Butyl-3-Hydroxy-4,5,6,7-Tetrahydro-6,7-Dihydroxy Phthalide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-n-butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzouran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzouran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NST7C
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NST7C
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:229010
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229010
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2640141
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2640141
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2640141
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2640141
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one3-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzouran-1-oneAC1NST7CCHEBI:229010SCHEMBL2640141

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008977
Npass
NPC118186
Tcmid
2794
Sym Map
SMIT14532
Pub Chem
5315568
Tcmbank
TCMBANKIN045526
Etcm Ingredient
3-n-Butyl-3-hydroxy-4,5,6,7-tetrahydro-6,7-dihydroxy phthalide
Itcmdb Generated
ITX-INGREDIENT-2343A1ED5715

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C12H18O5/c1-2-3-6-12(16)7-4-5-8(13)10(14)9(7)11(15)17-12/h8,10,13-14,16H,2-6H2,1H3
Mol Wt
242.271
Smiles
CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
Mol Log P
0.2342
Version
v1,v2
In Ch Ikey
ZZFPYEQIYOWDGH-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/02794.mol2
Reference
2
Num Hdonors
3
Drug Likeness
0.617
Num Hacceptors
5
Isomeric Smiles
CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
Canonical Smiles
CCCCC1(C2=C(C(C(CC2)O)O)C(=O)O1)O
Herb Alias Names
SCHEMBL2640141CHEBI:2290103-butyl-3,6,7-trihydroxy-4,5,6,7-tetrahydro-2-benzouran-1-one
Molecular Weight
242.120
Molecular Weight
242.27 g/mol
Molecule Formula
C12H18O5
Molecular Formula
C12H18O5
Molecular Formula
C12H18O5
Molecular Formula
C12H18O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.617