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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10281
- Core Entity Id
- 14587
- Source Entity Count
- 1
- Preferred Name
- Alpha-camphorene
- Name En
- Pubchem Id
- 101750
- Smiles Canonical
- CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C
- Molecular Formula
- C20H32
- Molecular Weight
- 272.4760
- Inchikey
- GJYJYFHBOBUTBY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3
- Isomeric Smiles
- CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.7619
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4490
- Polar Surface Area
- 0.0000
- Molecular Volume
- 272.3400
- Alogp
- 7.1550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-camphorene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-camphorene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Camphorene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-camphorene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methylpent-3-enyl)cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methylpent-3-enyl)cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
532-87-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
532-87-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5RJO31754N
Role
alias
Source
HERB_v2
Preferred
No
Name
5RJO31754N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 4-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 4-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimyrcene
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimyrcene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paracamphorene
Role
alias
Source
HERB_v2
Preferred
No
Name
Paracamphorene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Camphorene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Camphorene
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-camphorene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methylpent-3-enyl)cyclohexene4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene532-87-65RJO31754NCyclohexene, 4-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-DimyrceneParacamphorenep-Camphoreneα-camphorene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015433
Npass
NPC44177
Tcmid
304930724
Pub Chem
101750
Tcmbank
TCMBANKIN044445
Etcm Ingredient
alpha-Camphorene
Itcmdb Generated
ITX-INGREDIENT-C145DAABFEB7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.10869
Jx
2.32487
Jy
2.32487
Bic
0.67801
Cic
1.21323
Phi
7.6547
Sic
0.71928
Log D
7.155
Sc 0
20
Sc 1
20
Sc 2
25
Alog P
7.155
Chi 0
14.9578
Chi 1
9.48606
Chi 2
8.40759
In Ch I
InChI=1S/C20H32/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h8-9,12,20H,5-7,10-11,13-15H2,1-4H3
Mol Wt
272.4759999999999
Pmi X
40.1363
Energy
1.23
Sc 3 C
5
Sc 3 P
26
Smiles
CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C
Zagreb
90
Chi 3 C
1.42298
Chi 3 P
5.53093
Chi V 0
13.9663
Chi V 1
8.11015
Chi V 2
6.63222
Kappa 1
18.05
Kappa 2
9.84959
Kappa 3
8.14792
Mol Log P
6.761900000000006
Sc 3 Ch
0
Alog P Mr
94.085
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
GJYJYFHBOBUTBY-UHFFFAOYSA-N
Is Chiral
0
Chi V 3 C
1.01036
Chi V 3 P
4.11838
Es Sum D O
0
Es Sum T N
0
E Adj Equ
217.426
E Adj Mag
282.193
Hba Count
0
Hbd Count
0
Iac Total
49.9843
Jurs Rasa
1
Jurs Rncg
0.09234
Jurs Rncs
4.23757
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
546.574
Jurs Tasa
546.574
Jurs Tpsa
0
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
90.6394
Shadow Xz
61.3646
Shadow Yz
21.165
Shadow Nu
4.73903
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1124.mol2
Reference
6
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
17.0127
Kappa 2 Am
8.99879
Kappa 3 Am
7.36877
Num Hdonors
0
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
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
4.317
Es Sum Dds N
0
Es Sum Ds Ch
7.165
Es Sum Dss C
5.979
Es Sum S Ch3
8.707
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-546.574
Jurs Dpsa 3
27.8592
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.07715
Jurs Fnsa 3
-0.05098
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
546.574
Jurs Pnsa 2
-588.739
Jurs Pnsa 3
-27.8592
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
298.743
Jurs Wnsa 2
-321.789
Jurs Wnsa 3
-15.2271
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
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
8.6
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.729
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
7.155
Admet Ext Ppb
3.97399
Drug Likeness
0.449
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
3
Es Count Dss C
4
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 Hacceptors
0
Num Fragments
1
Num Hydrogens
32
Num Ring Bonds
6
Organic Count
20
Rad Of Gyration
3.11087
Shadow Xyfrac
0.64786
Shadow Xzfrac
0.74555
Shadow Yzfrac
0.71693
Strain Energy
0.39
Es Count Ss Ch2
7
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
272.25
Molecular Sasa
553.307
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7499
Shadow Ylength
7.08378
Shadow Zlength
4.16749
Admet Bbb Level
4
Isomeric Smiles
CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C
Molecular Savol
471.975
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.33094
Admet Solubility
-7.001
Canonical Smiles
CC(=CCCC1=CCC(CC1)C(=C)CCC=C(C)C)C
Herb Alias Names
p-Camphorene532-87-6DimyrceneParacamphorenepara-camphoreneCyclohexene, 4-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-5RJO31754N4-(5-Methyl-1-methylene-4-hexenyl)-1-(4-methylpent-3-enyl)cyclohexene4-(6-methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene
Minimized Energy
0.84
Molecular Weight
272.250
Molecular Volume
272.34
Molecular Weight
272.5 g/mol
Num Macro Chains
0
Molecular Formula
C20H32
Molecular Formula
C20H32
Molecular Formula
C20H32
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.559
Admet Ext Hepatotoxic
-8.75526
Admet Unknown Alog P98
0
Molecular Surface Area
348.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
10.099
Fda Maximum Daily Dose (Fdamdd)
0.396
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8683
Admet Ext Ppb Applicability#Mdpvalue
0.879507
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.7612
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003909
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.146144
Quantitative Estimate Of Drug Likeness（Qed）
0.449