ITCMDBv1
IngredientID 99

2-[(1r)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl acetate

C12H18O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
99
Core Entity Id
1000
Source Entity Count
1
Preferred Name
2-[(1r)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl acetate
Name En
Pubchem Id
11333027
Smiles Canonical
CC1=CCC(CC1)C(=C)COC(=O)C
Molecular Formula
C12H18O2
Molecular Weight
194.2740
Inchikey
BCTDJPZNMXPMIA-LBPRGKRZSA-N
Inchi
InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3/t12-/m0/s1
Isomeric Smiles
CC1=CC[C@@H](CC1)C(=C)COC(=O)C
Cas Id
15111-97-4
Ob Score
23.4569
Mol Logp
2.8521
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.5100
Polar Surface Area
26.3000
Molecular Volume
179.0400
Alogp
2.7910

Names

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

Name
2-[(1R)-4-Methyl-1-Cyclohex-3-Enyl]Prop-2-Enyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(1R)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(1R)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(1r)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(1r)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-[(1R)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, 1-acetate, (1R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, 1-acetate, (1R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, (1R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, (1R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
89837-45-6
Role
alias
Source
HERB_v2
Preferred
No
Name
89837-45-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
M4J9E7532D
Role
alias
Source
HERB_v2
Preferred
No
Name
M4J9E7532D
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic acid 2-[(1R)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
橘皮(陈皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[(1R)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl ethanoate2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, 1-acetate, (1R)-3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, (1R)-3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, (R)-89837-45-6M4J9E7532Dacetic acid 2-[(1R)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl ester橘皮(陈皮)JU PITangerine Pericarp

Cross References

Trusted external identifiers retained for this final record.

Cas
15111-97-4
Herb
HBIN003601
Npass
NPC240504
Tcmid
13721
Tcmsp
MOL002845
Sym Map
SMIT05017SMIT16459
Pub Chem
11333027
Tcmbank
TCMBANKIN015163TCMBANKIN052432
Etcm Ingredient
2-[(1R)-4-methyl-1-cyclohex-3-enyl]prop-2-enyl acetate
Itcmdb Generated
ITX-INGREDIENT-8B36F89837E6ITX-INGREDIENT-21F6B74B5620

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.182
Jx
2.2958
Jy
2.36941
Bic
0.77847
Cic
0.62534
Phi
4.07971
Sic
0.83575
Log D
2.791
Sc 0
14
Sc 1
14
Sc 2
18
Type
Other ingredients
Alog P
2.791
Chi 0
10.552
Chi 1
6.59222
Chi 2
5.96843
In Ch I
InChI=1S/C12H18O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,12H,2,5-8H2,1,3H3/t12-/m0/s1
Mol Wt
194.274
Pmi X
32.6
Cas Id
15111-97-4
Energy
4.07
Sc 3 C
4
Sc 3 P
19
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])=C1C([H])([H])[H]
Zagreb
64
Chi 3 C
1.09929
Chi 3 P
4.06461
Chi V 0
9.00673
Chi V 1
5.05967
Chi V 2
3.96028
Kappa 1
12.0714
Kappa 2
5.77777
Kappa 3
4.38781
Mol Log P
2.852100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
57.406
Chi 3 Ch
0
Dipole X
-0.54025
Dipole Y
-6.57258
Dipole Z
-0.0596
Iac Mean
1.24755
In Ch Ikey
BCTDJPZNMXPMIA-LBPRGKRZSA-N
Is Chiral
0
Ob Score
23.4568667123.45686723.457
Suppress
0
Tcm Name
橘皮(陈皮)
Admet Bbb
0.293
Chi V 3 C
0.57613
Chi V 3 P
2.67614
Es Sum D O
10.607
Es Sum T N
0
E Adj Equ
134.857
E Adj Mag
186.117
Hba Count
2
Hbd Count
0
Iac Total
39.9218
Jurs Rasa
0.84129
Jurs Rncg
0.29778
Jurs Rncs
3.31824
Jurs Rpcg
0.7216
Jurs Rpcs
6.79716
Jurs Rpsa
0.1587
Jurs Sasa
390.155
Jurs Tasa
328.234
Jurs Tpsa
61.9211
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
60.4779
Shadow Xz
42.1206
Shadow Yz
20.7991
Shadow Nu
3.31587
Tcm Name2
JU PI
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5298.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.595
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
4.924
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.1863
Kappa 2 Am
5.10589
Kappa 3 Am
3.80489
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
3.968
Es Sum Dds N
0
Es Sum Ds Ch
2.257
Es Sum Dss C
2.277
Es Sum S Ch3
3.586
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-204.663
Jurs Dpsa 3
33.2096
Jurs Fnsa 1
0.76228
Jurs Fnsa 2
-0.79802
Jurs Fnsa 3
-0.07205
Jurs Fpsa 1
0.23771
Jurs Fpsa 2
0.08497
Jurs Fpsa 3
0.01307
Jurs Pnsa 1
297.409
Jurs Pnsa 2
-311.348
Jurs Pnsa 3
-28.1094
Jurs Ppsa 1
92.7461
Jurs Ppsa 3
5.10013
Jurs Wnsa 1
116.036
Jurs Wnsa 2
-121.474
Jurs Wnsa 3
-10.967
Jurs Wpsa 1
36.1854
Jurs Wpsa 3
1.98984
Num Pi Bonds
0
Tcm Name En
Tangerine Pericarp
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.713
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.498
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.791
Admet Ext Ppb
-4.34089
Drug Likeness
0.51
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
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
2.44501
Shadow Xyfrac
0.6252
Shadow Xzfrac
0.7336
Shadow Yzfrac
0.71296
Strain Energy
2.21
Es Count Ss Ch2
4
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
194.131
Molecular Sasa
400.346
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7979
Shadow Ylength
7.01071
Shadow Zlength
4.16117
Admet Bbb Level
1
Isomeric Smiles
CC1=CC[C@@H](CC1)C(=C)COC(=O)C
Molecular Savol
345.803
Molecule Weight
194.3
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.08216
Admet Solubility
-3.235
Canonical Smiles
CC1=CCC(CC1)C(=C)COC(=O)C
Herb Alias Names
M4J9E7532D2-[(1R)-4-methylcyclohex-3-en-1-yl]prop-2-enyl acetate3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, (1R)-3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, acetate, (R)-3-Cyclohexene-1-ethanol, 4-methyl-beta-methylene-, 1-acetate, (1R)-89837-45-6
Minimized Energy
1.86
Molecular Weight
194.130
Molecular Volume
179.04
Molecular Weight
194.27
Num Macro Chains
0
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Molecular Formula
C12H18O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.792
Admet Ext Hepatotoxic
-10.8548
Admet Unknown Alog P98
0
Molecular Surface Area
229.85
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
10.5816
Fda Maximum Daily Dose (Fdamdd)
0.508
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6647
Admet Ext Ppb Applicability#Mdpvalue
0.698515
Molecular Fractional Polar Surface Area
0.114
Admet Ext Hepatotoxic Applicability#Md
10.1818
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.040439
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.059783
Quantitative Estimate Of Drug Likeness（Qed）
0.510