ITCMDBv1
IngredientID 22831

Isopiperitenone

C10H14O

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Herb: 2Ingredient: 1Target: 14Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22831
Core Entity Id
28562
Source Entity Count
1
Preferred Name
Isopiperitenone
Name En
Pubchem Id
439733
Smiles Canonical
CC1=CC(=O)C(CC1)C(=C)C
Molecular Formula
C10H14O
Molecular Weight
150.2210
Inchikey
SEZLYIWMVRUIKT-UHFFFAOYSA-N
Inchi
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3
Isomeric Smiles
CC1=CC(=O)C(CC1)C(=C)C
Cas Id
80995-97-7
Ob Score
56.9797
Mol Logp
2.4879
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.5250
Polar Surface Area
17.0700
Molecular Volume
140.6200
Alogp
2.7110

Names

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

Name
(-)-Isoperitenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isopiperitenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Isoperitenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-isoperitenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-isoperitenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-isoperitenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-isoperitenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isopiperitenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isopiperitenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isopiperitenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopiperitenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopiperitenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Argy Wormwood Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-(4R)-Isopiperitenone
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-(4R)-Isopiperitenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-Isoperitenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Isoperitenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Isopiperitenone
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Isopiperitenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(4R)-p-mentha-1,8-dien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-p-mentha-1,8-dien-3-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6R)-6-isopropenyl-3-methyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-isopiperitenone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6R)-isopiperitenone
Role
alias
Source
TCMBank
Preferred
No
Name
(r)-3-methyl-6-isopropenyl-2-cyclohexen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(r)-3-methyl-6-isopropenyl-2-cyclohexen-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Cyclohexen-1-one, 3-methyl-6-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 3-methyl-6-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
529-01-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-01-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6-isopropenyl-3-methylcyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
80995-97-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
80995-97-7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L97XQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L97XQ
Role
alias
Source
TCMBank
Preferred
No
Name
C02485
Role
alias
Source
TCMBank
Preferred
No
Name
C02485
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:15408
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15408
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:50110
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:50110
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK3E9223
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK3E9223
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0700057
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0700057
Role
alias
Source
SymMap_v2
Preferred
No
Name
IT9
Role
alias
Source
SymMap_v2
Preferred
No
Name
IT9
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Iso-piperitenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Iso-piperitenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopiperitenon
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopiperitenon
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01020030
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0102090009
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0102090009
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 120531
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 120531
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL707425
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL707425
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC100065020
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC100065020
Role
alias
Source
TCMBank
Preferred
No
Name
p-Mentha-1,8-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,8-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Isoperitenone艾叶AI YEArgy Wormwood Leaf(-)-(4R)-Isopiperitenone(-)-Isopiperitenone(4R)-p-mentha-1,8-dien-3-one(6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-one(6R)-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-one(6R)-6-isopropenyl-3-methyl-1-cyclohex-2-enone(6R)-6-isopropenyl-3-methyl-cyclohex-2-en-1-one(6R)-isopiperitenone(r)-3-methyl-6-isopropenyl-2-cyclohexen-1-one2-Cyclohexen-1-one, 3-methyl-6-(1-methylethenyl)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one529-01-16-isopropenyl-3-methylcyclohex-2-en-1-one80995-97-7AC1L97XQC02485CHEBI:15408CHEBI:50110CTK3E9223FT-0700057IT9InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3HIso-piperitenoneIsopiperitenonLMPR01020030LMPR0102090009NSC 120531SCHEMBL707425ZINC100065020p-Mentha-1,8-dien-3-one

Cross References

Trusted external identifiers retained for this final record.

Cas
80995-97-7
Herb
HBIN031021HBIN031036
Npass
NPC104631NPC229782
Tcmid
11600
Tcmsp
MOL005725
Sym Map
SMIT07445SMIT16062
Tcm Id
3371
Pub Chem
43973379036
Tcmbank
TCMBANKIN032624TCMBANKIN038054
Etcm Ingredient
(-)-isoperitenoneIsopiperitenone
Itcmdb Generated
ITX-INGREDIENT-60D19B649FE2ITX-INGREDIENT-A61E7E9E2902

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.09579
Jx
2.72933
Jy
2.77249
Bic
0.8131
Cic
0.36363
Phi
2.27618
Sic
0.89488
Log D
2.711
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.711
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80338
In Ch I
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3
Mol Wt
150.221
Pmi X
32.186
Cas Id
80995-97-7
Energy
4
Sc 3 C
4
Sc 3 P
17
Smiles
CC1=CC(=O)C(CC1)C(=C)C
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.18426
Chi V 1
3.97417
Chi V 2
3.33067
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.487900000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.199
Chi 3 Ch
0
Dipole X
0.54085
Dipole Y
-0.01462
Dipole Z
0.26088
Iac Mean
1.18296
In Ch Ikey
SEZLYIWMVRUIKT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
56.97967956.9796792356.98
Suppress
0
Tcm Name
艾叶
Admet Bbb
0.41
Chi V 3 C
0.57835
Chi V 3 P
2.15431
Es Sum D O
11.308
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.89018
Jurs Rncg
0.41671
Jurs Rncs
14.3772
Jurs Rpcg
0.79264
Jurs Rpcs
4.97758
Jurs Rpsa
0.10981
Jurs Sasa
314.188
Jurs Tasa
279.687
Jurs Tpsa
34.5011
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.7235
Shadow Xz
30.2726
Shadow Yz
20.4515
Shadow Nu
2.49294
Tcm Name2
AI YE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2007_3d_all/11603.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
0.60066
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.24852
Kappa 2 Am
3.03545
Kappa 3 Am
1.79344
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.804
Es Sum Dds N
0
Es Sum Ds Ch
1.752
Es Sum Dss C
2.437
Es Sum S Ch3
3.934
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-281.341
Jurs Dpsa 3
24.8606
Jurs Fnsa 1
0.94772
Jurs Fnsa 2
-0.66898
Jurs Fnsa 3
-0.07452
Jurs Fpsa 1
0.05227
Jurs Fpsa 2
0.01069
Jurs Fpsa 3
0.00461
Jurs Pnsa 1
297.765
Jurs Pnsa 2
-210.183
Jurs Pnsa 3
-23.4113
Jurs Ppsa 1
16.4238
Jurs Ppsa 3
1.44927
Jurs Wnsa 1
93.5542
Jurs Wnsa 2
-66.0371
Jurs Wnsa 3
-7.35556
Jurs Wpsa 1
5.16016
Jurs Wpsa 3
0.45534
Num Pi Bonds
0
Tcm Name En
Argy Wormwood Leaf
Admet Psa 2 D
17.3
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.999
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.095
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.711
Admet Ext Ppb
-0.762782
Drug Likeness
0.525
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.60506
Shadow Xyfrac
0.68515
Shadow Xzfrac
0.7535
Shadow Yzfrac
0.73197
Strain Energy
1.85
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
334.096
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0078
Shadow Ylength
6.95991
Shadow Zlength
4.01445
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=O)C(CC1)C(=C)C
Molecular Savol
289.874
Molecule Weight
150.24
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.19251
Admet Solubility
-3.274
Canonical Smiles
CC1=CC(=O)C(CC1)C(=C)C
Herb Alias Names
Isopiperitenone529-01-1Isopiperitenonp-Mentha-1,8-dien-3-oneIso-piperitenone3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one2-Cyclohexen-1-one, 3-methyl-6-(1-methylethenyl)-NSC 120531CHEBI:50110
Minimized Energy
2.15
Molecular Weight
150.100
Molecular Volume
140.62
Molecular Weight
150.218150.22
Molecule Formula
C10H14O
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.105
Admet Ext Hepatotoxic
-5.69171
Admet Unknown Alog P98
0
Molecular Surface Area
181.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
8.43852
Fda Maximum Daily Dose (Fdamdd)
0.764
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.97487
Admet Ext Ppb Applicability#Mdpvalue
0.999806
Molecular Fractional Polar Surface Area
0.094
Admet Ext Hepatotoxic Applicability#Md
7.74394
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.121263
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.94038
Quantitative Estimate Of Drug Likeness（Qed）
0.485