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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15567
- Core Entity Id
- 20472
- Source Entity Count
- 1
- Preferred Name
- Cuparene
- Name En
- Pubchem Id
- 11084908
- Smiles Canonical
- Cc1ccc([C@@]2(C)CCCC2(C)C)cc1
- Molecular Formula
- C15H22
- Molecular Weight
- 202.3410
- Inchikey
- SLKPBCXNFNIJSV-HNNXBMFYSA-N
- Inchi
- InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
- Isomeric Smiles
- CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C
- Cas Id
- 16982-00-6
- Ob Score
- 38.2630
- Mol Logp
- 4.4628
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6300
- Polar Surface Area
- 0.0000
- Molecular Volume
- 196.8800
- Alogp
- 4.7150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(R)-Cuparene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
()-Cuparene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-cuparene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(R)-Cuparene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(R)-Cuparene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(r)-cuparene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(r)-cuparene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cuparene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cuparene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cuparene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子; 五味子(北五味子); 三七; 防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU WEI ZI; SAN QI; FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine; Sanchi; Divaricate Saposhnikovia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Cuparene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-p-(1,2,2-Trimethylcyclopentyl)toluene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-p-(1,2,2-Trimethylcyclopentyl)toluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-Cuparene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Cuparene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
16982-00-6
Role
alias
Source
HERB_v2
Preferred
No
Name
16982-00-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
56324-31-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
56324-31-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Cuparene
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-24IR5X2B93
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-24IR5X2B93
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(R)-Cuparene()-Cuparene(+)-cuparene五味子; 五味子(北五味子); 三七; 防风当归WU WEI ZI; SAN QI; FANG FENGAngelica sinensisChinese Magnoliavine; Sanchi; Divaricate Saposhnikovia(R)-(+)-p-(1,2,2-Trimethylcyclopentyl)toluene(R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene16982-00-656324-31-3UNII-24IR5X2B9313.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
16982-00-6
Herb
HBIN021920HBIN021921HBIN041975
Npass
NPC292559NPC300250
Tcmid
343494366
Tcmsp
MOL002029
Sym Map
SMIT04346SMIT14825SMIT20002
Tcm Id
1984122257222585388
Pub Chem
1108490886895
Tcmbank
TCMBANKIN027238TCMBANKIN030491TCMBANKIN054387TCMBANKIN059911
Etcm Ingredient
(+)-cupareneCuparene
Itcmdb Generated
ITX-INGREDIENT-3AB76AA42A02ITX-INGREDIENT-577FCEAD7662ITX-INGREDIENT-7B323A17CE28ITX-INGREDIENT-83DA221E68DFITX-INGREDIENT-D3A7D846A918
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.70689
Jx
2.40945
Jy
2.40945
Bic
0.63722
Cic
1.199991.2
Phi
2.40695
Sic
0.69285
Log D
4.715
Sc 0
15
Sc 1
16
Sc 2
25
Type
Other ingredients
Alog P
4.715
Chi 0
11.1044
Chi 1
6.95612
Chi 2
7.11169
In Ch I
InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1
Mol Wt
202.341
Pmi X
47.805952.2479
Cas Id
16982-00-6
Energy
32.733.46
Sc 3 C
10
Sc 3 P
33
Smiles
C1([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@](C([H])([H])[H])(c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])C([H])([H])C1([H])[H]C1([H])([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])(c2c([H])c([H])c(C([H])([H])[H])c([H])c2[H])C1(C([H])([H])[H])C([H])([H])[H]CC1=CC=C(C=C1)C2(CCCC2(C)C)C
Zagreb
82
37 Flag
37
Chi 3 C
2.01741
Chi 3 P
5.96086
Chi V 0
10.4307
Chi V 1
6.02847
Chi V 2
5.93556
C Count
15
Kappa 1
11.4844
Kappa 2
3.78559
Kappa 3
1.85123
Mol Log P
4.462820000000003
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
66.188
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001-1e-05
Dipole Z
-0.000010
Iac Mean
0.97402
In Ch Ikey
SLKPBCXNFNIJSV-HNNXBMFYSA-N
Is Chiral
0
Ob Score
38.26338.2630865438.263087
Suppress
0
Tcm Name
五味子; 五味子(北五味子); 三七; 防风当归
Admet Bbb
1.303
Chi V 3 C
1.77404
Chi V 3 P
4.66097
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.388
E Adj Mag
282.193
Hba Count
0
Hbd Count
0
Iac Total
36.0389
Jurs Rasa
1
Jurs Rncg
0.083030.08314
Jurs Rncs
2.466643.51422
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
372.675377.022
Jurs Tasa
372.675377.022
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
52.388653.145
Shadow Xz
42.782344.1251
Shadow Yz
30.781732.7758
Shadow Nu
1.781951.90201
Tcm Name2
WU WEI ZI; SAN QI; FANG FENG
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/cuparene.mol2/TCM_database/2003_3d_all/1758.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
10.7284
Kappa 2 Am
3.36531
Kappa 3 Am
1.60312
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.133
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.883
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
Es Sum S Ch3
9.426
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-372.675-377.022
Jurs Dpsa 3
19.570119.8204
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.71034
Jurs Fnsa 3
-0.05252-0.05258
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
372.675377.022
Jurs Pnsa 2
-264.723-267.811
Jurs Pnsa 3
-19.5701-19.8204
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
138.887142.146
Jurs Wnsa 2
-100.971-98.6555
Jurs Wnsa 3
-7.29329-7.47275
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Angelica sinensisChinese Magnoliavine; Sanchi; Divaricate Saposhnikovia
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
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
4.067
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.822
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.715
Admet Ext Ppb
2.73993
Drug Likeness
0.63
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
22
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.919441.95117
Shadow Xyfrac
0.647980.70062
Shadow Xzfrac
0.567390.63292
Shadow Yzfrac
0.712120.78299
Strain Energy
14.0616.96
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
202.172
Molecular Sasa
402.732
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.515311.5914
Shadow Ylength
6.493467.07553
Shadow Zlength
6.054236.50489
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C
Molecular Savol
344.997
Molecule Weight
202.37
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.504642
Admet Solubility
-5.605
Canonical Smiles
CC1=CC=C(C=C1)C2(CCCC2(C)C)C
Herb Alias Names
(+)-Cuparene16982-00-6(R)-Cuparene(R)-1-Methyl-4-(1,2,2-trimethylcyclopentyl)benzene1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzeneCuparene, (+)-UNII-24IR5X2B93(R)-(+)-p-(1,2,2-Trimethylcyclopentyl)toluene56324-31-3
Minimized Energy
16.518.64
Molecular Weight
202.170
Molecular Volume
196.88199.96
Molecular Weight
202.33 g/mol202.335
Num Macro Chains
0
Molecular Formula
C15H22
Molecular Formula
C15H22
Molecular Formula
C15H22
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.654
Admet Ext Hepatotoxic
-5.9766
Admet Unknown Alog P98
0
Molecular Surface Area
255.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
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
7.37814
Fda Maximum Daily Dose (Fdamdd)
0.0640.071
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8479
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.47359
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.029244
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.973563
Quantitative Estimate Of Drug Likeness（Qed）
0.630