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Herb: 4Ingredient: 1Target: 3Links: 8
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38614
- Core Entity Id
- 66340
- Source Entity Count
- 1
- Preferred Name
- 1-(4-methylenecyclohexyl)ethenol
- Name En
- Pubchem Id
- 5319362
- Smiles Canonical
- C=C1CCC(CC1)C(=C)CO
- Molecular Formula
- C9H14O
- Molecular Weight
- 138.2100
- Inchikey
- GXISSVAFDQXHEJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h9-10H,1-6H2
- Isomeric Smiles
- C=C1CCC(CC1)C(=C)O
- Cas Id
- 29548-13-8
- Ob Score
- Mol Logp
- 2.8045
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4360
- Polar Surface Area
- 20.2300
- Molecular Volume
- 127.9300
- Alogp
- 2.5050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(4-Methylenecyclohexyl)Ethenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(4-methylenecyclohexyl)ethenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(4-methylenecyclohexyl)ethenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-(4-methylenecyclohexyl)ethenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1(7),8(10)-p-Menthadien-9-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-methylenecyclohexyl)ethenol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-methylidenecyclohexyl)ethenol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-Methylenecyclohexyl)-2-propen-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-methylenecyclohexyl)prop-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-methylidenecyclohexyl)prop-2-en-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
29548-13-8
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXYP
Role
alias
Source
TCMBank
Preferred
No
Name
BETA,4-BIS(METHYLENE)CYCLOHEXANEETHANOL
Role
alias
Source
TCMBank
Preferred
No
Name
p-Mentha-1(7),8(10)-dien-9-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1(7),8(10)-P-Menthadien-9-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
蛇床子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE CHUANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cnidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1(7),8(10)-p-Menthadien-9-ol1-(4-methylidenecyclohexyl)ethenol2-(4-Methylenecyclohexyl)-2-propen-1-ol2-(4-methylenecyclohexyl)prop-2-en-1-ol2-(4-methylidenecyclohexyl)prop-2-en-1-ol29548-13-8AC1NSXYPBETA,4-BIS(METHYLENE)CYCLOHEXANEETHANOLp-Mentha-1(7),8(10)-dien-9-ol蛇床子SHE CHUANG ZICommon Cnidium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001527HBIN001978HBIN040307
Tcmid
13718
Tcmsp
MOL002833
Sym Map
SMIT05008SMIT16457
Pub Chem
5319362
Tcmbank
TCMBANKIN058015TCMBANKIN056494
Etcm Ingredient
1-(4-methylenecyclohexyl)ethenol1(7),8(10)-p-Menthadien-9-ol
Itcmdb Generated
ITX-INGREDIENT-B69653F3C9E8ITX-INGREDIENT-E80DE41BCDFCITX-INGREDIENT-40F1B02D0608ITX-INGREDIENT-D05720C9E4E1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
2.37342
Jy
2.40622
Bic
0.75926
Cic
0.59999
Phi
2.27803
Sic
0.81938
Log D
2.505
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
2.505
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C9H14O/c1-7-3-5-9(6-4-7)8(2)10/h9-10H,1-6H2
Mol Wt
138.21
Pmi X
20.1835
Energy
4.57
Sc 3 C
3
Sc 3 P
14
Smiles
C=C1CCC(CC1)C(=C)CO
Zagreb
46
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
6.2672
Chi V 1
3.74299
Chi V 2
3.01561
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
2.804500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
42.808
Chi 3 Ch
0
Dipole X
-0.07791
Dipole Y
0.56241
Dipole Z
-0.07073
Iac Mean
1.17528
In Ch Ikey
GXISSVAFDQXHEJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.638481;61.54460761.544606661.545
Suppress
0
Tcm Name
蛇床子
Admet Bbb
0.291
Chi V 3 C
0.4124
Chi V 3 P
2.16395
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
1
Iac Total
28.2068
Jurs Rasa
0.84819
Jurs Rncg
0.48093
Jurs Rncs
21.7457
Jurs Rpcg
0.89549
Jurs Rpcs
5.40712
Jurs Rpsa
0.1518
Jurs Sasa
297.852
Jurs Tasa
252.636
Jurs Tpsa
45.2157
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
43.1987
Shadow Xz
28.8579
Shadow Yz
17.9189
Shadow Nu
2.41223
Tcm Name2
SHE CHUANG ZI
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/5295.mol2
Reference
1270
Chi V 3 Ch
0
Dipole Mag
0.57217
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
9.039
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.54593
Kappa 2 Am
3.01889
Kappa 3 Am
1.97348
Num Hdonors
1
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
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
7.426
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.671
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-264.521
Jurs Dpsa 3
31.4846
Jurs Fnsa 1
0.94404
Jurs Fnsa 2
-0.71761
Jurs Fnsa 3
-0.10462
Jurs Fpsa 1
0.05595
Jurs Fpsa 2
0.00278
Jurs Fpsa 3
0.00108
Jurs Pnsa 1
281.187
Jurs Pnsa 2
-213.74
Jurs Pnsa 3
-31.1603
Jurs Ppsa 1
16.6653
Jurs Ppsa 3
0.32433
Jurs Wnsa 1
83.7521
Jurs Wnsa 2
-63.6629
Jurs Wnsa 3
-9.28116
Jurs Wpsa 1
4.96379
Jurs Wpsa 3
0.0966
Num Pi Bonds
0
Tcm Name En
Common Cnidium
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.191
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.338
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.504
Admet Ext Ppb
-2.19189
Drug Likeness
0.436
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
2
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
Es Count S Ch3
0
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
1.52175
Shadow Xyfrac
0.73535
Shadow Xzfrac
0.73955
Shadow Yzfrac
0.73579
Strain Energy
1.07
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
138.104
Molecular Sasa
322.674
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.70191
Shadow Ylength
6.05505
Shadow Zlength
4.02196
Admet Bbb Level
1
Isomeric Smiles
C=C1CCC(CC1)C(=C)O
Molecular Savol
278.598
Molecule Weight
138.23
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.74864
Admet Solubility
-2.328
Canonical Smiles
C=C1CCC(CC1)C(=C)O
Minimized Energy
3.5
Molecular Weight
138.100
Molecular Volume
127.93
Molecular Weight
152.23 g/mol
Num Macro Chains
0
Molecular Formula
C9H14O
Molecular Formula
C10H16O
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
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.756
Admet Ext Hepatotoxic
-3.63515
Admet Unknown Alog P98
0
Molecular Surface Area
161.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
9.77585
Fda Maximum Daily Dose (Fdamdd)
0.069
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3641
Admet Ext Ppb Applicability#Mdpvalue
0.947218
Molecular Fractional Polar Surface Area
0.125
Admet Ext Hepatotoxic Applicability#Md
10.4641
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011005
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.029545
Quantitative Estimate Of Drug Likeness（Qed）
0.508