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Herb: 5Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39644
- Core Entity Id
- 75400
- Source Entity Count
- 1
- Preferred Name
- 1-methyl-4-isoallyl-cyclohexane
- Name En
- Pubchem Id
- 5319687
- Smiles Canonical
- CC=CC1CCC(CC1)C
- Molecular Formula
- C10H18
- Molecular Weight
- 138.2540
- Inchikey
- YDFSNGYYRPSYIJ-ONEGZZNKSA-N
- Inchi
- InChI=1S/C10H18/c1-3-4-10-7-5-9(2)6-8-10/h3-4,9-10H,5-8H2,1-2H3/b4-3+
- Isomeric Smiles
- C/C=C/C1CCC(CC1)C
- Cas Id
- Ob Score
- 45.5730
- Mol Logp
- 3.3888
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4870
- Polar Surface Area
- 0.0000
- Molecular Volume
- 139.6000
- Alogp
- 3.7080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Methyl-4-Isoallyl-Cyclohexane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-4-isoallyl-cyclohexane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Methyl-4-isoallyl-cyclohexane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-methyl-4-isoallyl-cyclohexane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-methyl-4-isoallyl-cyclohexane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-methyl-4-(1-propenyl)cyclohexane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-(1-propenyl)cyclohexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-[(E)-prop-1-enyl]cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
1-methyl-4-isoallyl-cyclohexane
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYG7
Role
alias
Source
TCMBank
Preferred
No
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-methyl-4-(1-propenyl)cyclohexane1-methyl-4-[(E)-prop-1-enyl]cyclohexaneAC1NSYG7三七SAN QISanchi
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002780
Npass
NPC14526
Tcmid
14520
Tcmsp
MOL008863
Sym Map
SMIT01023
Pub Chem
5319687
Tcmbank
TCMBANKIN035097TCMBANKIN056604
Etcm Ingredient
1-Methyl-4-isoallyl-cyclohexane
Itcmdb Generated
ITX-INGREDIENT-A63003404557ITX-INGREDIENT-A54F533E268E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.25793
Jy
2.25793
Bic
0.67118
Cic
1
Phi
2.97934
Sic
0.69896
Log D
3.708
Sc 0
10
Sc 1
10
Sc 2
12
Type
Other ingredients
Alog P
3.708
Chi 0
7.39734
Chi 1
4.82569
Chi 2
3.91457
In Ch I
InChI=1S/C10H18/c1-3-4-10-7-5-9(2)6-8-10/h3-4,9-10H,5-8H2,1-2H3/b4-3+
Mol Wt
138.254
Pmi X
15.4311
Energy
-0.43
Sc 3 C
2
Sc 3 P
13
Smiles
CC=CC1CCC(CC1)C
Zagreb
44
Chi 3 C
0.49279
Chi 3 P
2.83235
Chi V 0
7.13782
Chi V 1
4.45436
Chi V 2
3.54573
Kappa 1
8.1
Kappa 2
4
Kappa 3
2.65088
Mol Log P
3.388800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.021
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
0.94028
In Ch Ikey
YDFSNGYYRPSYIJ-ONEGZZNKSA-N
Is Chiral
0
Ob Score
45.57345.5732499145.57325
Suppress
0
Tcm Name
三七
Admet Bbb
0.992
Chi V 3 C
0.45534
Chi V 3 P
2.52512
Es Sum D O
0
Es Sum T N
0
E Adj Equ
79.504
E Adj Mag
110.039
Hba Count
0
Hbd Count
0
Iac Total
26.328
Jurs Rasa
1
Jurs Rncg
0.16675
Jurs Rncs
3.78602
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
311.81
Jurs Tasa
311.81
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.6931
Shadow Xz
35.1828
Shadow Yz
18.5911
Shadow Nu
2.71306
Tcm Name2
SAN QI
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/5720.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0
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
7.84266
Kappa 2 Am
3.79889
Kappa 3 Am
2.48772
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
4.562
Es Sum Dss C
0
Es Sum S Ch3
4.49
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-311.81
Jurs Dpsa 3
17.3276
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.54714
Jurs Fnsa 3
-0.05558
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
311.81
Jurs Pnsa 2
-170.601
Jurs Pnsa 3
-17.3276
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
97.2257
Jurs Wnsa 2
-53.1953
Jurs Wnsa 3
-5.40293
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Sanchi
Admet Psa 2 D
0
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
5.723
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.891
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
3.708
Admet Ext Ppb
1.1163
Drug Likeness
0.487
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
0
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
0
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.56361
Shadow Xyfrac
0.63793
Shadow Xzfrac
0.73119
Shadow Yzfrac
0.71994
Strain Energy
0.05
Es Count Ss Ch2
4
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
138.141
Molecular Sasa
346.31
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4256
Shadow Ylength
6.13179
Shadow Zlength
4.21133
Admet Bbb Level
0
Isomeric Smiles
C/C=C/C1CCC(CC1)C
Molecular Savol
296.173
Molecule Weight
138.28
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.84315
Admet Solubility
-3.976
Canonical Smiles
CC=CC1CCC(CC1)C
Herb Alias Names
1-methyl-4-(1-propenyl)cyclohexane
Minimized Energy
-0.48
Molecular Weight
138.140
Molecular Volume
139.6
Molecular Weight
138.28
Molecule Formula
C10H18
Num Macro Chains
0
Molecular Formula
C10H18
Molecular Formula
C10H18
Molecular Formula
C10H18
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
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.291
Admet Ext Hepatotoxic
-5.36458
Admet Unknown Alog P98
0
Molecular Surface Area
173.91
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.89371
Fda Maximum Daily Dose (Fdamdd)
0.043
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5979
Admet Ext Ppb Applicability#Mdpvalue
0.997982
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.92279
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006872
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.905226
Quantitative Estimate Of Drug Likeness（Qed）
0.487