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Herb: 10Ingredient: 1Target: 4Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14940
- Core Entity Id
- 19771
- Source Entity Count
- 1
- Preferred Name
- Cryptone
- Name En
- Pubchem Id
- 92780
- Smiles Canonical
- CC(C)[C@@H]1C=CC(=O)CC1
- Molecular Formula
- C9H14O
- Molecular Weight
- 138.2100
- Inchikey
- AANMVENRNJYEMK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
- Isomeric Smiles
- CC(C)C1CCC(=O)C=C1
- Cas Id
- 500-02-7
- Ob Score
- 49.9057
- Mol Logp
- 2.1777
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5420
- Polar Surface Area
- 17.0700
- Molecular Volume
- 129.9900
- Alogp
- 2.2500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Isopropylcyclohex-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-Isopropylcyclohex-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-isopropylcyclohex-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-isopropylcyclohex-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-isopropylcyclohex-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cryptone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cryptone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cryptone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cryptone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4R)-4-isopropyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-isopropylcyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Cryptone
Role
alias
Source
TCMBank
Preferred
No
Name
106440-18-0
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyclohexen-1-one, 4-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one, 4-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 4-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyclohexen-1-one, 4-isopropyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Cyclohexen-1-one, 4-isopropyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Cyclohexen-1-one, 4-isopropyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
21293-23-2
Role
alias
Source
TCMBank
Preferred
No
Name
2158-61-4
Role
alias
Source
TCMBank
Preferred
No
Name
4-(1-Methylethyl)-2-cyclohexen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-(1-Methylethyl)-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1-Methylethyl)-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(propan-2-yl)cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropyl-2-cyclohexen-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropyl-2-cyclohexenone
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropyl-2-cyclohexenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyl-2-cyclohexenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropylcyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-Isopropylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropylcyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
4-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-propan-2-ylcyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
500-02-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
500-02-7
Role
alias
Source
HERB_v2
Preferred
No
Name
500-02-7
Role
alias
Source
TCMBank
Preferred
No
Name
AANMVENRNJYEMK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3OTJ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6CQF
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20c6ik
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028113278
Role
alias
Source
TCMBank
Preferred
No
Name
AN-21423
Role
alias
Source
TCMBank
Preferred
No
Name
CRYPTONE,L-
Role
alias
Source
HERB_v2
Preferred
No
Name
CRYPTONE,L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK0D7235
Role
alias
Source
TCMBank
Preferred
No
Name
Crypton
Role
alias
Source
TCMBank
Preferred
No
Name
Crypton
Role
alias
Source
HERB_v2
Preferred
No
Name
Crypton
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptone
Role
alias
Source
TCMBank
Preferred
No
Name
Cryptone
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptone (compound)
Role
alias
Source
TCMBank
Preferred
No
Name
Cryptone, L-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexenone, 4-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-898-5
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Kryptone
Role
alias
Source
TCMBank
Preferred
No
Name
NSC22060
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL440040
Role
alias
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-Isopropylcyclohex-2-En-1-One(4R)-4-isopropyl-1-cyclohex-2-enone(4R)-4-isopropylcyclohex-2-en-1-one(4R)-4-propan-2-ylcyclohex-2-en-1-one(R)-Cryptone106440-18-02-Cyclohexen-1-one, 4-(1-methylethyl)-2-Cyclohexen-1-one, 4-isopropyl-21293-23-22158-61-44-(1-Methylethyl)-2-cyclohexen-1-one4-(propan-2-yl)cyclohex-2-en-1-one4-Isopropyl-2-cyclohexen-1-one4-Isopropyl-2-cyclohexenone4-Isopropylcyclohex-2-enone4-propan-2-ylcyclohex-2-en-1-one500-02-7AANMVENRNJYEMK-UHFFFAOYSA-NAC1L3OTJAC1Q6CQFACMC-20c6ikAKOS028113278AN-21423CRYPTONE,L-CTK0D7235CryptonCryptone (compound)Cryptone, L-Cyclohexenone, 4-(1-methylethyl)-EINECS 207-898-5InChI=1/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2HKryptoneNSC22060SCHEMBL440040Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
500-02-7
Herb
HBIN010592HBIN021789
Npass
NPC192752NPC302257
Tcmid
4287
Tcmsp
MOL001252
Sym Map
SMIT01354SMIT03700
Tcm Id
192985423
Pub Chem
92780
Tcmbank
TCMBANKIN001396TCMBANKIN055530TCMBANKIN059206TCMBANKIN000292
Etcm Ingredient
4-isopropylcyclohex-2-en-1-one4-(1-Methylethyl)-2-cyclohexen-1-one
Itcmdb Generated
ITX-INGREDIENT-15F2E9E4F4C6ITX-INGREDIENT-878E5AE40237ITX-INGREDIENT-8D64C6C55421ITX-INGREDIENT-AA586B059E21ITX-INGREDIENT-4B6E710CEF5FITX-INGREDIENT-A3E728D78974
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.49921
Jy
2.53453
Bic
0.87083
Cic
0.19999
Phi
2.25367
Sic
0.93979
Log D
2.25
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
2.25
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
Mol Wt
138.21
Pmi X
19.81319.8133
Cas Id
500-02-7
Energy
1.191.62
Sc 3 C
3
Sc 3 P
14
Smiles
C([H])([H])([H])C([H])([C@]1([H])C([H])=C([H])C(=O)C([H])([H])C1([H])[H])C([H])([H])[H]CC(C)C1CCC(=O)C=C1[C@@]1([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])=C1[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
6.63186
Chi V 1
3.9093
Chi V 2
3.27197
C Count
9
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
2.1777
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
43.114
Chi 3 Ch
0
Dipole X
-1.48327-1.48356
Dipole Y
-0.296960.29731
Dipole Z
-0.102280.10276
Iac Mean
1.17528
In Ch Ikey
AANMVENRNJYEMK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.9056825849.90568349.906
Suppress
0
Tcm Name
胡椒花椒
Admet Bbb
0.268
Chi V 3 C
0.55274
Chi V 3 P
2.10968
Es Sum D O
10.744
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
1
Hbd Count
0
Iac Total
28.2068
Jurs Rasa
0.831560.8327
Jurs Rncg
0.47557
Jurs Rncs
23.745323.8472
Jurs Rpcg
0.93519
Jurs Rpcs
5.872696.32444
Jurs Rpsa
0.167290.16843
Jurs Sasa
297.709298.461
Jurs Tasa
247.564248.53
Jurs Tpsa
49.930150.1444
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
42.794542.7961
Shadow Xz
28.9966
Shadow Yz
18.854218.8547
Shadow Nu
2.344672.3447
Tcm Name2
HU JIAOZanthoxylum bungeanum
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Cryptone.mol2/TCM_database/2003_3d_all/1726.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.516251.51643
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
7.51627
Kappa 2 Am
2.99839
Kappa 3 Am
1.9572
Num Hdonors
0
Num Chains
3
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
0
Es Sum Dds N
0
Es Sum Ds Ch
3.782
Es Sum Dss C
0.288
Es Sum S Ch3
4.398
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-213.443-215.59
Jurs Dpsa 3
26.897426.9449
Jurs Fnsa 1
0.857570.86208
Jurs Fnsa 2
-0.53168-0.53447
Jurs Fnsa 3
-0.08533-0.08599
Jurs Fpsa 1
0.137910.14242
Jurs Fpsa 2
0.022840.02359
Jurs Fpsa 3
0.004520.00479
Jurs Pnsa 1
255.952256.649
Jurs Pnsa 2
-158.684-159.116
Jurs Pnsa 3
-25.466-25.5987
Jurs Ppsa 1
41.059442.5086
Jurs Ppsa 3
1.346231.43143
Jurs Wnsa 1
76.391676.4067
Jurs Wnsa 2
-47.3609-47.3703
Jurs Wnsa 3
-7.60061-7.62096
Jurs Wpsa 1
12.223812.6871
Jurs Wpsa 3
0.400780.42722
Num Pi Bonds
0
Tcm Name En
BIack PepperPricklyash peel
Level1 Name
17.温里药(11-13)
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
1.797
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.321
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
2.25
Admet Ext Ppb
0.698463
Drug Likeness
0.542
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
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
10
Rad Of Gyration
1.516491.5165
Shadow Xyfrac
0.75138
Shadow Xzfrac
0.75
Shadow Yzfrac
0.77619
Strain Energy
1.141.35
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
138.104
Molecular Sasa
322.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.521039.52109
Shadow Ylength
5.98195.98209
Shadow Zlength
4.060674.0607
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(C)C1CCC(=O)C=C1
Molecular Savol
279.149
Molecule Weight
138.23
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.74902
Admet Solubility
-2.752
Canonical Smiles
CC(C)C1CCC(=O)C=C1
Herb Alias Names
4-Isopropyl-2-cyclohexenone500-02-7CryptonCryptone2-Cyclohexen-1-one, 4-(1-methylethyl)-4-(1-Methylethyl)-2-cyclohexen-1-oneCRYPTONE,L-4-propan-2-ylcyclohex-2-en-1-one2-Cyclohexen-1-one, 4-isopropyl-
Minimized Energy
-0.160.48
Molecular Weight
138.100
Molecular Volume
129.99132.05
Molecular Weight
138.207138.21 g/mol
Molecule Formula
C9H14O
Num Macro Chains
0
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Molecular Formula
C9H14O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
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
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.117
Admet Ext Hepatotoxic
-4.97178
Admet Unknown Alog P98
0
Molecular Surface Area
163.73
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
0.135
Admet Ext Ppb Applicability#Md
7.83055
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7368
Admet Ext Ppb Applicability#Mdpvalue
0.999996
Molecular Fractional Polar Surface Area
0.104
Admet Ext Hepatotoxic Applicability#Md
8.55196
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.035647
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.680889
Quantitative Estimate Of Drug Likeness（Qed）
0.508