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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18805
- Core Entity Id
- 24081
- Source Entity Count
- 1
- Preferred Name
- Eudesma-2,4,11-triene
- Name En
- Pubchem Id
- 73015594
- Smiles Canonical
- CC1=C2CC(CCC2(CC=C1)C)C(=C)C
- Molecular Formula
- C15H22
- Molecular Weight
- 202.3410
- Inchikey
- LGRISOGTKBAJPA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,13H,1,7-10H2,2-4H3
- Isomeric Smiles
- CC1=C2CC(CCC2(CC=C1)C)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6453
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5430
- Polar Surface Area
- 0.0000
- Molecular Volume
- 199.6200
- Alogp
- 4.5030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eudesma-2,4,11-triene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eudesma-2,4,11-triene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eudesma-2,4,11-triene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
eudesma-2,4,11-triene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,11-Eudesmatriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,11-Eudesmatriene
Role
alias
Source
HERB_v2
Preferred
No
Name
LGRISOGTKBAJPA-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
LGRISOGTKBAJPA-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R,4aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R,4aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthalene2,4,11-EudesmatrieneLGRISOGTKBAJPA-UHFFFAOYSA-NNaphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R,4aS)-Naphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-cis)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026040
Npass
NPC141229
Tcmid
7497
Pub Chem
73015594
Tcmbank
TCMBANKIN041158
Etcm Ingredient
eudesma-2,4,11-triene
Itcmdb Generated
ITX-INGREDIENT-9FD68FF85340
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45656
Jx
2.29334
Jy
2.29334
Bic
0.8137
Cic
0.45032
Phi
2.61873
Sic
0.88473
Log D
4.503
Sc 0
15
Sc 1
16
Sc 2
24
Alog P
4.503
Chi 0
11.052
Chi 1
7.02749
Chi 2
6.9085
In Ch I
InChI=1S/C15H22/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h5-6,13H,1,7-10H2,2-4H3
Mol Wt
202.341
Pmi X
59.2878
Energy
6.06
Sc 3 C
8
Sc 3 P
31
Smiles
CC1=C2CC(CCC2(CC=C1)C)C(=C)C
Zagreb
80
37 Flag
37
Chi 3 C
1.65613
Chi 3 P
5.57514
Chi V 0
10.2676
Chi V 1
6.04964
Chi V 2
5.61479
C Count
15
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
2.09781
Mol Log P
4.645300000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
68.302
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.97402
In Ch Ikey
LGRISOGTKBAJPA-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
1.238
Chi V 3 C
1.30974
Chi V 3 P
4.3328
Es Sum D O
0
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
0
Hbd Count
0
Iac Total
36.0389
Jurs Rasa
1
Jurs Rncg
0.13527
Jurs Rncs
7.28593
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
381.128
Jurs Tasa
381.128
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
58.5686
Shadow Xz
39.317
Shadow Yz
29.4358
Shadow Nu
1.9351
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/07498.mol2
Reference
5129
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
3.66141
Kappa 3 Am
1.82233
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
4.123
Es Sum Dds N
0
Es Sum Ds Ch
4.65
Es Sum Dss C
4.575
Es Sum S Ch3
6.884
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-381.128
Jurs Dpsa 3
21.1041
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.73779
Jurs Fnsa 3
-0.05538
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
381.128
Jurs Pnsa 2
-281.192
Jurs Pnsa 3
-21.1041
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
145.259
Jurs Wnsa 2
-107.17
Jurs Wnsa 3
-8.04338
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
5.155
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.73
Es Sum Sss Nh
0
Es Sum Ssss C
0.463
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.503
Admet Ext Ppb
0.154897
Drug Likeness
0.543
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
2
Es Count Dss C
3
Es Count S Ch3
3
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
2.01356
Shadow Xyfrac
0.65809
Shadow Xzfrac
0.6351
Shadow Yzfrac
0.64003
Strain Energy
0.58
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
202.172
Molecular Sasa
407.667
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9451
Shadow Ylength
8.13129
Shadow Zlength
5.65605
Admet Bbb Level
0
Isomeric Smiles
CC1=C2CC(CCC2(CC=C1)C)C(=C)C
Molecular Savol
349.403
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.98746
Admet Solubility
-5.376
Canonical Smiles
CC1=C2CC(CCC2(CC=C1)C)C(=C)C
Herb Alias Names
2,4,11-EudesmatrieneLGRISOGTKBAJPA-UHFFFAOYSA-N(2R,4aS)-4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5-hexahydronaphthaleneNaphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R,4aS)-Naphthalene, 1,2,3,4,4a,5-hexahydro-4a,8-dimethyl-2-(1-methylethenyl)-, (2R-cis)-
Minimized Energy
5.48
Molecular Weight
202.170
Molecular Volume
199.62
Molecular Weight
202.33 g/mol
Num Macro Chains
0
Molecular Formula
C15H22
Molecular Formula
C15H22
Molecular Formula
C15H22
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
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.257
Admet Ext Hepatotoxic
-6.43973
Admet Unknown Alog P98
0
Molecular Surface Area
246.94
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
9.36938
Fda Maximum Daily Dose (Fdamdd)
0.835
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9009
Admet Ext Ppb Applicability#Mdpvalue
0.985742
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.13573
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.026564
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.389793
Quantitative Estimate Of Drug Likeness（Qed）
0.543