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Herb: 3Ingredient: 1Target: 7Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 165
- Core Entity Id
- 1624
- Source Entity Count
- 1
- Preferred Name
- Dehydroxylinalool oxide a
- Name En
- Pubchem Id
- 522514
- Smiles Canonical
- C=C[C@]1(C)CCCC(C)(C)O1
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- NETOHYFTCONTDT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3
- Isomeric Smiles
- CC1(CCCC(O1)(C)C=C)C
- Cas Id
- 7392-19-0
- Ob Score
- 36.8540
- Mol Logp
- 2.9102
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5280
- Polar Surface Area
- 9.2300
- Molecular Volume
- 153.3200
- Alogp
- 2.4000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2,6-Trimethyl-6-Vinyl-Tetrahydropyran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dehydroxylinalool Oxide A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2,6-Trimethyl-6-Vinyl-Tetrahydropyran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2,6-Trimethyl-6-vinyl-tetrahydropyran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2,6-Trimethyl-6-vinyl-tetrahydropyran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,2,6-trimethyl-6-vinyl-tetrahydropyran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2,6-trimethyl-6-vinyl-tetrahydropyran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydroxylinalool Oxide A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydroxylinalool oxide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydroxylinalool oxide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydroxylinalool oxide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroxylinalool oxide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-2-ethenyl-2,6,6-trimethyloxane
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-2,2,6-trimethyl-6-vinyl-tetrahydropyran
Role
alias
Source
TCMBank
Preferred
No
Name
13837-56-4
Role
alias
Source
HERB_v2
Preferred
No
Name
13837-56-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran
Role
alias
Source
HERB_v2
Preferred
No
Name
2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,6-Trimethyl-6-vinyltetrahydropyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2,6-Trimethyl-6-vinyltetrahydropyran
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-Trimethyl-2-vinyltetrahydropyran
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-Trimethyl-2-vinyltetrahydropyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ethenyl-2,6,6-trimethyloxane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ethenyl-2,6,6-trimethyloxane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran, 2-ethenyltetrahydro-2,6,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran, 2-ethenyltetrahydro-2,6,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7392-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
7392-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Bois de rose oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Bois de rose oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
LIMETOL
Role
alias
Source
HERB_v2
Preferred
No
Name
LIMETOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Linaloyl oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Linaloyl oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
limetol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,2,6-Trimethyl-6-Vinyl-Tetrahydropyran(2R)-2-ethenyl-2,6,6-trimethyloxane(6R)-2,2,6-trimethyl-6-vinyl-tetrahydropyran13837-56-42,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran2,2,6-Trimethyl-6-vinyltetrahydropyran2,6,6-Trimethyl-2-vinyltetrahydropyran2-ethenyl-2,6,6-trimethyloxane2H-Pyran, 2-ethenyltetrahydro-2,6,6-trimethyl-7392-19-0Bois de rose oxideLIMETOLLinaloyl oxide
Cross References
Trusted external identifiers retained for this final record.
Cas
13837-56-47392-19-0
Herb
HBIN003672HBIN023096HBIN033237
Npass
NPC97130
Tcmid
2196337220
Tcmsp
MOL010797
Sym Map
SMIT11788SMIT20473
Tcm Id
9033
Pub Chem
5225146430803
Tcmbank
TCMBANKIN023647TCMBANKIN057486TCMBANKIN059650
Etcm Ingredient
2,2,6-Trimethyl-6-vinyl-tetrahydropyranDehydroxylinalool oxide A
Itcmdb Generated
ITX-INGREDIENT-47E282547059ITX-INGREDIENT-502A5FC9CBF2ITX-INGREDIENT-C4DCEBFA7650ITX-INGREDIENT-FC2191E0DD8E
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.59255
Jy
2.68396
Bic
0.79369
Cic
0.61408
Phi
2.10447
Sic
0.82249
Log D
2.4
Sc 0
11
Sc 1
11
Sc 2
17
Type
Other ingredients
Alog P
2.4
Chi 0
8.53553
Chi 1
4.97487
Chi 2
5.35875
In Ch I
InChI=1S/C10H18O/c1-5-10(4)8-6-7-9(2,3)11-10/h5H,1,6-8H2,2-4H3
Mol Wt
154.253
Pmi X
35.9555
Cas Id
7392-19-0
Energy
18.16
Sc 3 C
8
Sc 3 P
17
Smiles
C1([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])O[C@@]1(C([H])=C([H])[H])C([H])([H])[H]CC1(CCCC(O1)(C)C=C)C
Zagreb
56
Chi 3 C
2.13388
Chi 3 P
3.39276
Chi V 0
7.81402
Chi V 1
4.31227
Chi V 2
4.23209
Kappa 1
9.0909
Kappa 2
2.80276
Kappa 3
2.21453
Mol Log P
2.910200000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
47.68
Chi 3 Ch
0
Dipole X
-0.43653
Dipole Y
-0.24131
Dipole Z
0.45002
Iac Mean
1.12425
In Ch Ikey
NETOHYFTCONTDT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.85436.8544555736.854456
Suppress
0
Tcm Name
香叶
Admet Bbb
0.447
Chi V 3 C
1.39599
Chi V 3 P
2.39325
Es Sum D O
0
Es Sum T N
0
E Adj Equ
103.673
E Adj Mag
172.974
Hba Count
1
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.96619
Jurs Rncg
0.50581
Jurs Rncs
5.41961
Jurs Rpcg
0.56795
Jurs Rpcs
0
Jurs Rpsa
0.0338
Jurs Sasa
316.97
Jurs Tasa
306.255
Jurs Tpsa
10.7146
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
40.0126
Shadow Xz
37.3661
Shadow Yz
27.7496
Shadow Nu
1.38147
Tcm Name2
XIANG YE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/8625.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.67179
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
5.892
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.79345
Kappa 2 Am
2.63255
Kappa 3 Am
2.06214
Num Hdonors
0
Num Chains
4
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
3.796
Es Sum Dds N
0
Es Sum Ds Ch
1.924
Es Sum Dss C
0
Es Sum S Ch3
6.405
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.97
Jurs Dpsa 3
18.7083
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.72217
Jurs Fnsa 3
-0.05903
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
316.97
Jurs Pnsa 2
-228.905
Jurs Pnsa 3
-18.7083
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
100.47
Jurs Wnsa 2
-72.5559
Jurs Wnsa 3
-5.92999
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Roce Pelargonium
Admet Psa 2 D
8.93
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.519
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.039
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.4
Admet Ext Ppb
-3.91269
Drug Likeness
0.528
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
1
Es Count Dss C
0
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.3561
Shadow Xyfrac
0.65155
Shadow Xzfrac
0.63438
Shadow Yzfrac
0.62424
Strain Energy
3.47
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
154.136
Molecular Sasa
338.156
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.02055
Shadow Ylength
6.8079
Shadow Zlength
6.52964
Admet Bbb Level
1
Isomeric Smiles
CC1(CCCC(O1)(C)C=C)C
Molecular Savol
288.953
Molecule Weight
154.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.12374
Admet Solubility
-3.096
Canonical Smiles
CC1(CCCC(O1)(C)C=C)C
Herb Alias Names
7392-19-02,6,6-Trimethyl-2-vinyltetrahydropyran2-ethenyl-2,6,6-trimethyloxaneLIMETOLLinaloyl oxide2,2,6-Trimethyl-6-vinyltetrahydropyranBois de rose oxide13837-56-42H-Pyran, 2-ethenyltetrahydro-2,6,6-trimethyl-2,2,6-Trimethyl-6-vinyltetrahydro-2H-pyran
Minimized Energy
14.69
Molecular Weight
154.140
Molecular Volume
153.32
Molecular Weight
154.249154.25
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.964
Admet Ext Hepatotoxic
-6.09107
Admet Unknown Alog P98
0
Molecular Surface Area
202.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
9.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.067
Admet Ext Ppb Applicability#Md
11.4064
Fda Maximum Daily Dose (Fdamdd)
0.0250.102
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1011
Admet Ext Ppb Applicability#Mdpvalue
0.287668
Molecular Fractional Polar Surface Area
0.045
Admet Ext Hepatotoxic Applicability#Md
10.1497
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002367
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.064427
Quantitative Estimate Of Drug Likeness（Qed）
0.528