ITCMDBv1
IngredientID 22622

Isofutoquinol a. b

C21H22O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22622
Core Entity Id
28330
Source Entity Count
1
Preferred Name
Isofutoquinol a. b
Name En
Pubchem Id
6442683
Smiles Canonical
CC(=CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC
Molecular Formula
C21H22O5
Molecular Weight
354.4020
Inchikey
AOZTYYBGNNXAOI-ZROIWOOFSA-N
Inchi
InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9-
Isomeric Smiles
C/C(=C/C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC
Cas Id
28178-92-9
Ob Score
59.8343
Mol Logp
3.8193
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
0.7270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Isofutoquinol A. B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isofutoquinol a. b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isofutoquinol a. b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-2-Allyl-4-(2-(1,3-benzodioxol-5-yl)-1-methylvinyl)-4,5-dimethoxy-2,5-cyclohexadien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one,4-[(1E)-2-(1,3-benzodioxol-5-yl)-1-methylethenyl]-4,5-dimethoxy-2-(2-propen-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Allyl-4-[(E)-2-(1,3-benzodioxol-5-yl)-1-methylethenyl]-4,5-dimethoxy-2,5-cyclohexadien-1-one #
Role
alias
Source
TCMBank
Preferred
No
Name
28178-92-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-methylvinyl ]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-methylvinyl ]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
62532-61-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
62532-61-0
Role
alias
Source
HERB_v2
Preferred
No
Name
9430AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQZ5C
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032949021
Role
alias
Source
TCMBank
Preferred
No
Name
AOZTYYBGNNXAOI-NTEUORMPSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BG01067915
Role
alias
Source
TCMBank
Preferred
No
Name
C10574
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL498296
Role
alias
Source
TCMBank
Preferred
No
Name
DB-294995
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-294995
Role
alias
Source
itcmdb_public
Preferred
No
Name
Futoquinol
Role
alias
Source
TCMBank
Preferred
No
Name
Isofutoquinol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isofutoquinol B
Role
alias
Source
HERB_v2
Preferred
No
Name
isofutoquinol a. b 4CN-3014
Role
alias
Source
TCMBank
Preferred
No
Name
isofutoquinol a. b CHEBI:5203
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-2-Allyl-4-(2-(1,3-benzodioxol-5-yl)-1-methylvinyl)-4,5-dimethoxy-2,5-cyclohexadien-1-one2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (E)-2,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (Z)-2,5-Cyclohexadien-1-one,4-[(1E)-2-(1,3-benzodioxol-5-yl)-1-methylethenyl]-4,5-dimethoxy-2-(2-propen-1-yl)-2-Allyl-4-[(E)-2-(1,3-benzodioxol-5-yl)-1-methylethenyl]-4,5-dimethoxy-2,5-cyclohexadien-1-one #28178-92-94-[(E)-1-(1,3-benzodioxol-5-yl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one4-[(Z)-2-(1,3-benzodioxol-5-yl)-1-methylvinyl ]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one62532-61-09430AFAC1NQZ5CAKOS032949021AOZTYYBGNNXAOI-NTEUORMPSA-NBG01067915C10574CHEMBL498296DB-294995FutoquinolIsofutoquinol Bisofutoquinol a. b 4CN-3014isofutoquinol a. b CHEBI:5203

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030755
Npass
NPC31411
Tcmid
24555
Sym Map
SMIT18651
Pub Chem
6442683
Tcmbank
TCMBANKIN058747
Itcmdb Generated
ITX-INGREDIENT-2A881D9A65CB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H22O5/c1-5-6-16-12-21(24-4,20(23-3)11-17(16)22)14(2)9-15-7-8-18-19(10-15)26-13-25-18/h5,7-12H,1,6,13H2,2-4H3/b14-9-
Mol Wt
354.4020000000001
Smiles
CC(=CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC
Mol Log P
3.819300000000003
Version
v1,v2
In Ch Ikey
AOZTYYBGNNXAOI-ZROIWOOFSA-N
Ob Score
59.83427
Suppress
0
Num Hdonors
0
Drug Likeness
0.727
Num Hacceptors
5
Isomeric Smiles
C/C(=C/C1=CC2=C(C=C1)OCO2)/C3(C=C(C(=O)C=C3OC)CC=C)OC
Canonical Smiles
CC(=CC1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC
Herb Alias Names
Isofutoquinol B62532-61-02,5-Cyclohexadien-1-one, 4-(2-(1,3-benzodioxol-5-yl)-1-methylethenyl)-4,5-dimethoxy-2-(2-propenyl)-, (Z)-DB-2949954-[(Z)-2-(1,3-benzodioxol-5-yl)-1-methylvinyl ]-4,5-dimethoxy-2-(2-propenyl)-2,5-cyclohexadien-1-one
Molecular Weight
354.4
Molecular Formula
C21H22O5
Molecular Formula
C21H22O5
Num Rotatable Bonds
6