ITCMDBv1
IngredientID 18192

Moslene

C10H16

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Herb: 12Ingredient: 1Target: 6Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18192
Core Entity Id
23397
Source Entity Count
1
Preferred Name
Moslene
Name En
Pubchem Id
6430754
Smiles Canonical
CC1=C2CC(CCC2(CCC1)C)C(C)(C)O
Molecular Formula
C10H16
Molecular Weight
136.2380
Inchikey
WMOPMQRJLLIEJV-DOMZBBRYSA-N
Inchi
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3
Isomeric Smiles
CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(C)(C)O
Cas Id
99-85-4
Ob Score
28.0977
Mol Logp
3.3089
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.4850
Polar Surface Area
20.2300
Molecular Volume
217.1100
Alogp
3.8600

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Epi-10- .Gamma.-Eudesmol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Epi-10- .Gamma.-Eudesmol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epi-10-gamma-eudesmol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epi-10-gamma-eudesmol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moslene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Moslene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moslene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R-trans)-1,2,3,4,4a,5,6,7-Octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R-trans)-1,2,3,4,4a,5,6,7-Octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-p-Menthadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-p-Menthadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-propan-2-ylcyclohexa-1,4-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-propan-2-ylcyclohexa-1,4-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-epi-eudesm-4-en-11-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
10-epi-eudesm-4-en-11-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
10-epi-gamma-Eudesmol
Role
alias
Source
HERB_v2
Preferred
No
Name
10-epi-gamma-Eudesmol
Role
alias
Source
itcmdb_public
Preferred
No
Name
15051-81-7
Role
alias
Source
HERB_v2
Preferred
No
Name
15051-81-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((2R,4AS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Naphthalenemethanol, 1,2,3,4,4a,5,6,7-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R-trans)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Naphthalenemethanol, 1,2,3,4,4a,5,6,7-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R-trans)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2R,4aS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyl-1-methyl-1,4-cyclohexadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopropyl-1-methyl-1,4-cyclohexadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-85-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-85-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62514
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62514
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crithmene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crithmene
Role
alias
Source
HERB_v2
Preferred
No
Name
GAMMA-TERPINENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
GAMMA-TERPINENE
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Eudesmol
Role
alias
Source
HERB_v2
Preferred
No
Name
epi-Eudesmol
Role
alias
Source
itcmdb_public
Preferred
No
Name
gamma-Terpinen
Role
alias
Source
HERB_v2
Preferred
No
Name
gamma-Terpinen
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-1,4-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-1,4-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-10-Epi-gama-eudesmol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EagIewood
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Epi-10- .Gamma.-EudesmolEpi-10-gamma-eudesmol(2R-trans)-1,2,3,4,4a,5,6,7-Octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol1,4-p-Menthadiene1-methyl-4-propan-2-ylcyclohexa-1,4-diene10-epi-eudesm-4-en-11-ol10-epi-gamma-Eudesmol15051-81-72-((2R,4AS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol2-Naphthalenemethanol, 1,2,3,4,4a,5,6,7-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R-trans)-2-[(2R,4aS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-ol4-Isopropyl-1-methyl-1,4-cyclohexadiene99-85-4CHEBI:62514CrithmeneGAMMA-TERPINENEepi-Eudesmolgamma-Terpinenp-Mentha-1,4-diene(-)-10-Epi-gama-eudesmol沉香CHEN XIANGEagIewood

Cross References

Trusted external identifiers retained for this final record.

Cas
99-85-4
Herb
HBIN025249HBIN035798
Npass
NPC125017NPC213749
Tcmid
239102513030326335863425134452346583882040381403824038340384
Tcmsp
MOL000202MOL000943
Sym Map
SMIT01937SMIT02850SMIT03434SMIT17871SMIT18781
Tcm Id
4182
Pub Chem
64307547461
Tcmbank
TCMBANKIN006897
Etcm Ingredient
(-)-10-Epi-gama-eudesmol
Itcmdb Generated
ITX-INGREDIENT-06E4FA75EAD3ITX-INGREDIENT-232CA6731F7F

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.97721
Jx
2.23237
Jy
2.24983
Bic
0.71397
Cic
1.02278
Phi
2.9425
Sic
0.7443
Log D
3.86
Sc 0
16
Sc 1
17
Sc 2
27
Type
Other ingredients
Alog P
3.86
Chi 0
11.9747
Chi 1
7.32813
Chi 2
7.96736
In Ch I
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1
Mol Wt
136.238222.372
Pmi X
67.4853
Cas Id
99-85-4
Energy
8.82
Sc 3 C
11
Sc 3 P
33
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C2=C(C([H])([H])[H])C1([H])[H]
Zagreb
88
Chi 3 C
2.6665
Chi 3 P
5.81652
Chi V 0
11.2672
Chi V 1
6.74299
Chi V 2
6.76648
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
2.33976
Mol Log P
3.3089000000000024.064100000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.166
Chi 3 Ch
0
Dipole X
-1.09125
Dipole Y
-0.01557
Dipole Z
0.15305
Iac Mean
1.0872
In Ch Ikey
WMOPMQRJLLIEJV-DOMZBBRYSA-NYKFLAYDHMOASIY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.097650128.09833.01633.01642148
Suppress
0
Tcm Name
沉香
Admet Bbb
0.71
Chi V 3 C
1.90853
Chi V 3 P
5.01821
Es Sum D O
0
Es Sum T N
0
E Adj Equ
200.808
E Adj Mag
310.764
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.90095
Jurs Rncg
0.40592
Jurs Rncs
15.9184
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.09904
Jurs Sasa
395.95
Jurs Tasa
356.734
Jurs Tpsa
39.2155
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
57.2502
Shadow Xz
44.9448
Shadow Yz
34.1759
Shadow Nu
1.71017
Tcm Name2
CHEN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2742.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
1.10203
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
10.18
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
3.87022
Kappa 3 Am
2.2292
Num Hdonors
01
Num Chains
5
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
3.291
Es Sum S Ch3
8.683
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-395.95
Jurs Dpsa 3
30.4089
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.96084
Jurs Fnsa 3
-0.0768
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
395.95
Jurs Pnsa 2
-380.443
Jurs Pnsa 3
-30.4089
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
156.776
Jurs Wnsa 2
-150.636
Jurs Wnsa 3
-12.0404
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
EagIewood
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.594
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.461
Es Sum Sss Nh
0
Es Sum Ssss C
-0.046
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.86
Admet Ext Ppb
1.54116
Drug Likeness
0.4850.663
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
0
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
01
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.06734
Shadow Xyfrac
0.67118
Shadow Xzfrac
0.67881
Shadow Yzfrac
0.68521
Strain Energy
1.61
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
422.38
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.641
Shadow Ylength
8.01589
Shadow Zlength
6.22216
Admet Bbb Level
0
Isomeric Smiles
CC1=C2C[C@@H](CC[C@@]2(CCC1)C)C(C)(C)OCC1=CCC(=CC1)C(C)C
Molecular Savol
357.171
Molecule Weight
136.26222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.46065
Admet Solubility
-4.267
Canonical Smiles
CC1=C2CC(CCC2(CCC1)C)C(C)(C)OCC1=CCC(=CC1)C(C)C
Herb Alias Names
10-epi-gamma-Eudesmolepi-Eudesmol15051-81-710-epi-eudesm-4-en-11-ol2-[(2R,4aS)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-olCHEBI:62514(2R-trans)-1,2,3,4,4a,5,6,7-Octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol2-((2R,4AS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl)propan-2-ol2-[(2R,4aS)-4a,8-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalen-2-yl]propan-2-ol2-Naphthalenemethanol, 1,2,3,4,4a,5,6,7-octahydro-alpha,alpha,4a,8-tetramethyl-, (2R-trans)-
Minimized Energy
7.21
Molecular Weight
222.200
Molecular Volume
217.11
Molecular Weight
222.366
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C10H16C15H26O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.067
Admet Ext Hepatotoxic
-3.00799
Admet Unknown Alog P98
0
Molecular Surface Area
273.77
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
8.75933
Fda Maximum Daily Dose (Fdamdd)
0.176
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1392
Admet Ext Ppb Applicability#Mdpvalue
0.998938
Molecular Fractional Polar Surface Area
0.073
Admet Ext Hepatotoxic Applicability#Md
10.2441
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002178
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.051541
Quantitative Estimate Of Drug Likeness（Qed）
0.663