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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48393
- Core Entity Id
- 91404
- Source Entity Count
- 1
- Preferred Name
- neoisomenthyl acetate
- Name En
- Pubchem Id
- 21630934
- Smiles Canonical
- CC(=O)O[C@H]1C[C@@H](C)CC[C@H]1C(C)C
- Molecular Formula
- C12H22O2
- Molecular Weight
- 198.3020
- Inchikey
- XHXUANMFYXWVNG-DLOVCJGASA-N
- Inchi
- InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1580
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- 190.0200
- Alogp
- 3.1580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
neoisomenthyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
neoisomenthyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN028309
Etcm Ingredient
neoisomenthyl acetate
Itcmdb Generated
ITX-INGREDIENT-C5B37CA589E0ITX-INGREDIENT-DEE3D37F934D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32486
Jx
2.51505
Jy
2.60574
Bic
0.85102
Cic
0.48249
Phi
4.11452
Sic
0.87327
Log D
3.158
Sc 0
14
Sc 1
14
Sc 2
19
Alog P
3.158
Chi 0
10.7152
Chi 1
6.5029
Chi 2
6.21572
Pmi X
85.8439
Energy
19.08
Sc 3 C
5
Sc 3 P
21
Smiles
C1([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])OC(C([H])([H])[H])=O
Zagreb
66
37 Flag
37
Chi 3 C
1.333
Chi 3 P
3.93387
Chi V 0
9.74721
Chi V 1
5.67566
Chi V 2
4.97397
C Count
12
Kappa 1
12.0714
Kappa 2
5.18559
Kappa 3
3.59183
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
56.596
Chi 3 Ch
0
Dipole X
3.55826
Dipole Y
2.2173
Dipole Z
-0.66358
Iac Mean
1.19417
Is Chiral
0
Tcm Name
葶苈子
Admet Bbb
0.407
Chi V 3 C
0.93764
Chi V 3 P
3.27866
Es Sum D O
10.964
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
42.9903
Jurs Rasa
0.87196
Jurs Rncg
0.3179
Jurs Rncs
1.77122
Jurs Rpcg
0.73579
Jurs Rpcs
5.68681
Jurs Rpsa
0.12803
Jurs Sasa
380.033
Jurs Tasa
331.374
Jurs Tpsa
48.6587
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
55.6777
Shadow Xz
36.4382
Shadow Yz
33.518
Shadow Nu
1.7196
Tcm Name2
Descurainia sophia
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/葶苈子/Descurainia sophia/Structure/neoisomenthyl acetate.mol2
Chi V 3 Ch
0
Dipole Mag
4.24476
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
5.396
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7034
Kappa 2 Am
4.92194
Kappa 3 Am
3.37826
Num Chains
5
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
0
Es Sum Dss C
-0.13
Es Sum S Ch3
8.192
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-220.142
Jurs Dpsa 3
28.9927
Jurs Fnsa 1
0.78963
Jurs Fnsa 2
-0.77636
Jurs Fnsa 3
-0.0662
Jurs Fpsa 1
0.21036
Jurs Fpsa 2
0.07374
Jurs Fpsa 3
0.01009
Jurs Pnsa 1
300.087
Jurs Pnsa 2
-295.039
Jurs Pnsa 3
-25.1574
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
3.83533
Jurs Wnsa 1
114.043
Jurs Wnsa 2
-112.124
Jurs Wnsa 3
-9.56062
Jurs Wpsa 1
30.3818
Jurs Wpsa 3
1.45755
Num Pi Bonds
0
Tcm Name En
TING LI ZI
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
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
3.527
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.048
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
3.158
Admet Ext Ppb
-1.89281
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
0
Es Count Dss C
1
Es Count S Ch3
4
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
1.76505
Shadow Xyfrac
0.63733
Shadow Xzfrac
0.64275
Shadow Yzfrac
0.65977
Strain Energy
4.48
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
198.162
Molecular Sasa
400.229
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.87345
Shadow Ylength
8.84801
Shadow Zlength
5.74169
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
1
Molecular Savol
340.951
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.95249
Admet Solubility
-3.715
Minimized Energy
14.6
Molecular Weight
198.160
Molecular Volume
190.02
Molecular Weight
198.302
Num Macro Chains
0
Molecular Formula
C12H22O2
Molecular Formula
C12H22O2
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
3
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.98
Admet Ext Hepatotoxic
-8.36163
Admet Unknown Alog P98
0
Molecular Surface Area
236.77
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
9.98773
Fda Maximum Daily Dose (Fdamdd)
0.022
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.403
Admet Ext Ppb Applicability#Mdpvalue
0.907458
Molecular Fractional Polar Surface Area
0.111
Admet Ext Hepatotoxic Applicability#Md
6.56897
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.062802
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999439
Quantitative Estimate Of Drug Likeness（Qed）
0.637