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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19687
- Core Entity Id
- 25064
- Source Entity Count
- 1
- Preferred Name
- Gamma-camphorene
- Name En
- Pubchem Id
- 5315649
- Smiles Canonical
- C=C(CCC=C(C)C)[C@@H]1CCC=C(CCC=C(C)C)C1
- Molecular Formula
- C20H32
- Molecular Weight
- 272.4760
- Inchikey
- OIRFZVJHADZVMD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H32/c1-16(2)9-6-11-18(5)20-14-8-13-19(15-20)12-7-10-17(3)4/h9-10,13,20H,5-8,11-12,14-15H2,1-4H3
- Isomeric Smiles
- CC(=CCCC1=CCCC(C1)C(=C)CCC=C(C)C)C
- Cas Id
- Ob Score
- 4.0720
- 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
- 278.5100
- Alogp
- 7.1550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gamma-Camphorene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gamma-camphorene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gamma-camphorene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gamma-Camphorene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gamma-Camphorene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Camphortree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,5-Heptadiene, 6-methyl-2-[3-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Heptadiene, 6-methyl-2-[3-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
20016-73-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
20016-73-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(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
5-(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
Camphorene, m-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camphorene, m-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 5-(5-methyl-1-methylene-4-hexen-1-yl)-1-(4-methyl-3-penten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 5-(5-methyl-1-methylene-4-hexen-1-yl)-1-(4-methyl-3-penten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 5-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 5-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Metacamphorene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Camphorene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Camphorene
Role
alias
Source
itcmdb_public
Preferred
No
Name
meta-camphorene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
樟木ZHANG MUCamphortree1,5-Heptadiene, 6-methyl-2-[3-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl]-20016-73-35-(6-Methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-eneCamphorene, m-Cyclohexene, 5-(5-methyl-1-methylene-4-hexen-1-yl)-1-(4-methyl-3-penten-1-yl)-Cyclohexene, 5-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-Metacamphorenem-Camphorenemeta-camphorene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027112
Npass
NPC292128
Tcmid
305030723
Tcmsp
MOL003364
Sym Map
SMIT05447SMIT19121
Pub Chem
5315649
Tcmbank
TCMBANKIN033486
Etcm Ingredient
gamma-Camphorene
Itcmdb Generated
ITX-INGREDIENT-62958044F1AFITX-INGREDIENT-9F0DB0AB196A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08418
Jx
2.38583
Jy
2.38583
Bic
0.67267
Cic
1.23774
Phi
7.6547
Sic
0.71361
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
8.41949
In Ch I
InChI=1S/C20H32/c1-16(2)9-6-11-18(5)20-14-8-13-19(15-20)12-7-10-17(3)4/h9-10,13,20H,5-8,11-12,14-15H2,1-4H3
Mol Wt
272.4759999999999
Pmi X
119.221
Energy
0.46
Sc 3 C
5
Sc 3 P
26
Smiles
C1(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])=C([H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C1([H])[H]
Zagreb
90
Chi 3 C
1.42298
Chi 3 P
5.46289
Chi V 0
13.9663
Chi V 1
8.11015
Chi V 2
6.63931
Kappa 1
18.05
Kappa 2
9.84959
Kappa 3
8.14792
Mol Log P
6.761900000000006
Sc 3 Ch
0
Version
v1,v2
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
OIRFZVJHADZVMD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
4.0724.072470996
Suppress
1
Tcm Name
樟木
Chi V 3 C
1.01036
Chi V 3 P
4.07015
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
4.25998
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
541.743
Jurs Tasa
541.743
Jurs Tpsa
0
Num Atoms
20
Num Bonds
20
Num Rings
1
Shadow Xy
90.9458
Shadow Xz
55.1024
Shadow Yz
28.2957
Shadow Nu
4.34334
Tcm Name2
ZHANG MU
V Adj Equ
187.598
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/1123.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
4.349
Es Sum Dds N
0
Es Sum Ds Ch
7.159
Es Sum Dss C
5.977
Es Sum S Ch3
8.715
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-541.743
Jurs Dpsa 3
27.7213
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.07712
Jurs Fnsa 3
-0.05118
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
541.743
Jurs Pnsa 2
-583.521
Jurs Pnsa 3
-27.7213
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
293.486
Jurs Wnsa 2
-316.118
Jurs Wnsa 3
-15.0178
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Camphortree
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
8.569
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.728
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
3.48763
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
3.06577
Shadow Xyfrac
0.56228
Shadow Xzfrac
0.771
Shadow Yzfrac
0.75983
Strain Energy
0.23
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
17.6185
Shadow Ylength
9.18026
Shadow Zlength
4.05644
Admet Bbb Level
4
Isomeric Smiles
CC(=CCCC1=CCCC(C1)C(=C)CCC=C(C)C)C
Molecular Savol
471.975
Molecule Weight
272.52
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
1.63237
Admet Solubility
-7.024
Canonical Smiles
CC(=CCCC1=CCCC(C1)C(=C)CCC=C(C)C)C
Herb Alias Names
m-CamphoreneMetacamphoreneCamphorene, m-20016-73-35-(6-Methylhepta-1,5-dien-2-yl)-1-(4-methylpent-3-en-1-yl)cyclohex-1-ene1,5-Heptadiene, 6-methyl-2-[3-(4-methyl-3-pentenyl)-3-cyclohexen-1-yl]-Cyclohexene, 5-(5-methyl-1-methylene-4-hexenyl)-1-(4-methyl-3-pentenyl)-Cyclohexene, 5-(5-methyl-1-methylene-4-hexen-1-yl)-1-(4-methyl-3-penten-1-yl)-meta-camphorene
Minimized Energy
0.23
Molecular Weight
272.250
Molecular Volume
278.51
Molecular Weight
272.468
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
Link Ingredient Id
5447.0
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
-6.553
Admet Ext Hepatotoxic
-7.92877
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)
0.236
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
8.35348
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003909
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.767868
Quantitative Estimate Of Drug Likeness（Qed）
0.449