ITCMDBv1
IngredientID 38542

1,4-dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-e,6'-octadienyl)benzene

C16H20O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38542
Core Entity Id
65697
Source Entity Count
1
Preferred Name
1,4-dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-e,6'-octadienyl)benzene
Name En
Pubchem Id
10377908
Smiles Canonical
CC(=CCCC(=CC(=O)C1=C(C=CC(=C1)O)O)C)C
Molecular Formula
C16H20O3
Molecular Weight
260.3330
Inchikey
GUDWMKNWJMHSCP-FMIVXFBMSA-N
Inchi
InChI=1S/C16H20O3/c1-11(2)5-4-6-12(3)9-16(19)14-10-13(17)7-8-15(14)18/h5,7-10,17-18H,4,6H2,1-3H3/b12-9+
Isomeric Smiles
CC(=CCC/C(=C/C(=O)C1=C(C=CC(=C1)O)O)/C)C
Cas Id
Ob Score
Mol Logp
3.9732
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
5
Drug Likeness
0.3640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,4-Dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-E,6'-octadienyl)benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-e,6'-octadienyl)benzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4-dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-e,6'-octadienyl)benzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
粗叶脉胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU YE MAI HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grossnerve Pepper*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL484646
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484646
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13952721
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13952721
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-Z,6'-octadienyl)benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-z,6'-octadienyl)benzene
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

粗叶脉胡椒CU YE MAI HU JIAOGrossnerve Pepper*CHEMBL484646SCHEMBL139527211,4-Dihydroxy-2-(3',7'-dimethyl-1'-oxo-2'-Z,6'-octadienyl)benzene

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001428HBIN001429
Npass
NPC269414
Tcmid
58585859
Pub Chem
1037790811747344
Tcmbank
TCMBANKIN023412TCMBANKIN021090
Itcmdb Generated
ITX-INGREDIENT-5DB990DE9C68ITX-INGREDIENT-2936BBEB80F0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H20O3/c1-11(2)5-4-6-12(3)9-16(19)14-10-13(17)7-8-15(14)18/h5,7-10,17-18H,4,6H2,1-3H3/b12-9+
Mol Wt
260.333
Mol Log P
3.973200000000003
In Ch Ikey
GUDWMKNWJMHSCP-FMIVXFBMSA-N
Tcm Name
粗叶脉胡椒
Tcm Name2
CU YE MAI HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/05859.mol2
Reference
3440
Num Hdonors
2
Tcm Name En
Grossnerve Pepper*
Drug Likeness
0.364
Num Hacceptors
3
Isomeric Smiles
CC(=CCC/C(=C/C(=O)C1=C(C=CC(=C1)O)O)/C)C
Canonical Smiles
CC(=CCCC(=CC(=O)C1=C(C=CC(=C1)O)O)C)C
Herb Alias Names
CHEMBL484646SCHEMBL13952721
Molecular Formula
C16H20O3
Num Rotatable Bonds
5