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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10161
- Core Entity Id
- 14456
- Source Entity Count
- 1
- Preferred Name
- Alpha-cuprenene
- Name En
- α-Cuprenene
- Pubchem Id
- 5316205
- Smiles Canonical
- CC1=CC=C(CC1)C2(CCCC2(C)C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- DYQFFTPJVWEYMH-OAHLLOKOSA-N
- Inchi
- InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1
- Isomeric Smiles
- CC1=CC=C(CC1)[C@]2(CCCC2(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8693
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5710
- Polar Surface Area
- 0.0000
- Molecular Volume
- 202.3600
- Alogp
- 4.6530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-cuprenene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-cuprenene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Cuprenene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-cuprenene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-alpha-cuprenene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-alpha-cuprenene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63701
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:63701
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27132737
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27132737
Role
alias
Source
HERB_v2
Preferred
No
Name
α-cuprenene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-alpha-cuprenene1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-dieneCHEBI:63701Q27132737α-cuprenene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015474
Npass
NPC73587
Tcmid
273644373
Pub Chem
5316205
Tcmbank
TCMBANKIN045427
Etcm Ingredient
alpha-Cuprenene
Itcmdb Generated
ITX-INGREDIENT-0AB9F4F61026
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.70689
Jx
2.30331
Jy
2.30331
Bic
0.64914
Cic
1.2
Phi
2.56455
Sic
0.69285
Log D
4.653
Sc 0
15
Sc 1
16
Sc 2
25
Alog P
4.653
Chi 0
11.1044
Chi 1
6.95612
Chi 2
7.11169
In Ch I
InChI=1S/C15H24/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6,8H,5,7,9-11H2,1-4H3/t15-/m1/s1
Mol Wt
204.357
Pmi X
52.0635
Energy
21.91
Sc 3 C
10
Sc 3 P
33
Smiles
CC1=CC=C(CC1)C2(CCCC2(C)C)C
Zagreb
82
37 Flag
37
Chi 3 C
2.01741
Chi 3 P
5.96086
Chi V 0
10.6902
Chi V 1
6.32489
Chi V 2
6.27446
C Count
15
Kappa 1
11.4844
Kappa 2
3.78559
Kappa 3
1.85123
Mol Log P
4.869300000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
68.451
Chi 3 Ch
0
Dipole X
-1e-05
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
DYQFFTPJVWEYMH-OAHLLOKOSA-N
Is Chiral
0
Admet Bbb
1.284
Chi V 3 C
1.83023
Chi V 3 P
5.03871
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
37.4882
Jurs Rasa
1
Jurs Rncg
0.10275
Jurs Rncs
0.54597
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
381.37
Jurs Tasa
381.37
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
53.9853
Shadow Xz
44.2952
Shadow Yz
32.6425
Shadow Nu
1.75044
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/alpha-cuprenene.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
10.9801
Kappa 2 Am
3.50345
Kappa 3 Am
1.68399
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
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
4.74
Es Sum Dss C
3.244
Es Sum S Ch3
9.632
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-381.37
Jurs Dpsa 3
18.9901
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.70982
Jurs Fnsa 3
-0.0498
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
381.37
Jurs Pnsa 2
-270.7
Jurs Pnsa 3
-18.9901
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
145.443
Jurs Wnsa 2
-103.237
Jurs Wnsa 3
-7.24226
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
6.755
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.96
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.653
Admet Ext Ppb
1.60951
Drug Likeness
0.571
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
2
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
24
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.93234
Shadow Xyfrac
0.64453
Shadow Xzfrac
0.56829
Shadow Yzfrac
0.68218
Strain Energy
3.32
Es Count Ss Ch2
5
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
204.188
Molecular Sasa
410.693
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6806
Shadow Ylength
7.17068
Shadow Zlength
6.67293
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=C(CC1)[C@]2(CCCC2(C)C)C
Molecular Savol
349.616
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83586
Admet Solubility
-5.552
Canonical Smiles
CC1=CC=C(CC1)C2(CCCC2(C)C)C
Herb Alias Names
(-)-alpha-cuprenene1-methyl-4-[(1S)-1,2,2-trimethylcyclopentyl]cyclohexa-1,3-dieneCHEBI:63701(-)-.alpha.-Cuprenene1-methyl-4-((1S)-1,2,2-trimethylcyclopentyl)cyclohexa-1,3-dieneQ27132737
Minimized Energy
18.59
Molecular Weight
204.190
Molecular Volume
202.36
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
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
-5.07
Admet Ext Hepatotoxic
-4.84734
Admet Unknown Alog P98
0
Molecular Surface Area
259.96
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
9.40071
Fda Maximum Daily Dose (Fdamdd)
0.262
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.8646
Admet Ext Ppb Applicability#Mdpvalue
0.984048
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.91892
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003939
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.106855
Quantitative Estimate Of Drug Likeness（Qed）
0.571