ITCMDBv1
IngredientID 8563

7-oxabicyclo-2.2.1-heptane,1-methyl-4-[1-methylethyl]-

C10H18O

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Herb: 8Ingredient: 1Target: 7Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8563
Core Entity Id
12687
Source Entity Count
1
Preferred Name
7-oxabicyclo-2.2.1-heptane,1-methyl-4-[1-methylethyl]-
Name En
Pubchem Id
10106
Smiles Canonical
CC(C)C12CCC(O1)(CC2)C
Molecular Formula
C10H18O
Molecular Weight
154.2530
Inchikey
RFFOTVCVTJUTAD-UHFFFAOYSA-N
Inchi
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
Isomeric Smiles
CC(C)C12CCC(O1)(CC2)C
Cas Id
470-67-7
Ob Score
60.9228
Mol Logp
2.7441
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.5640
Polar Surface Area
9.2300
Molecular Volume
149.2000
Alogp
2.2820

Names

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

Name
7-Oxabicyclo-2.2.1-Heptane,1-Methyl-4-[1-Methylethyl]-
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-oxabicyclo-2.2.1-heptane,1-methyl-4-[1-methylethyl]-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-oxabicyclo-2.2.1-heptane,1-methyl-4-[1-methylethyl]-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4-Cineol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Cineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Cineole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Cineole
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Cineole (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Cineole (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-EPOXY-P-MENTHANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-EPOXY-P-MENTHANE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
470-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
470-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3658
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3658
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocineole
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocineole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocineple
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocineple
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menthane, 1,4-epoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menthane, 1,4-epoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
厚朴;黄蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PO;HUANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Mangolia ;Virgate Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4S)-1-ISOPROPYL-4-METHYL-7-OXABICYCLO[2.2.1]HEPTANE
Role
alias
Source
TCMBank
Preferred
No
Name
(1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Cineole, >=85%
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Cineole, >=95%, FG
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Cineole, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Cineole, technical, mixture of isomers, >=85% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptane
Role
alias
Source
TCMBank
Preferred
No
Name
1-METHYL-4-(1-METHYLETHYL)-7-OXABICYCLO[2.2.1]HEPTANE
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1-isopropyl-4-methylbicyclo[2.2.1]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
1beta,4beta-Epoxy-p-menthane
Role
alias
Source
TCMBank
Preferred
No
Name
21499-90-1
Role
alias
Source
TCMBank
Preferred
No
Name
4-isopropyl-1-methyl-7-oxabicyclo[2.2.1]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Role
alias
Source
TCMBank
Preferred
No
Name
5-17-01-00273 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl- (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1UI5
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23468
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap470-67-7
Role
alias
Source
TCMBank
Preferred
No
Name
B55JTU839B
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0104974
Role
alias
Source
TCMBank
Preferred
No
Name
C16909
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80788
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2288022
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-32389
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID3047396
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-428-9
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5425
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2625
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00209502
Role
alias
Source
TCMBank
Preferred
No
Name
RFFOTVCVTJUTAD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL13180469
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15450554
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL18993155
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL231925
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-B55JTU839B
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2040513
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,4-Cineol1,4-Cineole1,4-Cineole (natural)1,4-EPOXY-P-MENTHANE1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane470-67-7FEMA No. 3658IsocineoleIsocineplep-Menthane, 1,4-epoxy-厚朴;黄蒿HOU PO;HUANG HAOOfficinal Mangolia ;Virgate Wormwood(1S,4S)-1-ISOPROPYL-4-METHYL-7-OXABICYCLO[2.2.1]HEPTANE(1s,4s)-1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane1,4-Cineole, >=85%1,4-Cineole, >=95%, FG1,4-Cineole, analytical standard1,4-Cineole, technical, mixture of isomers, >=85% (GC)1-Isopropyl-4-methyl-7-oxabicyclo(2.2.1)heptane1-METHYL-4-(1-METHYLETHYL)-7-OXABICYCLO[2.2.1]HEPTANE1-Methyl-4-(1-methylethyl)-7-oxabicyclo[2.2.1]heptane, 9CI1-isopropyl-4-methylbicyclo[2.2.1]heptane1beta,4beta-Epoxy-p-menthane21499-90-14-isopropyl-1-methyl-7-oxabicyclo[2.2.1]heptane4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptane5-17-01-00273 (Beilstein Handbook Reference)7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl-7-Oxabicyclo(2.2.1)heptane, 1-isopropyl-4-methyl- (6CI)7-Oxabicyclo[2.2.1]heptane, 1-methyl-4-(1-methylethyl)-AC1L1UI5AN-23468Ambap470-67-7B55JTU839BBRN 0104974C16909CHEBI:80788CHEMBL2288022CJ-32389DTXSID3047396EINECS 207-428-9HSDB 5425LS-2625MFCD00209502RFFOTVCVTJUTAD-UHFFFAOYSA-NSCHEMBL13180469SCHEMBL15450554SCHEMBL18993155SCHEMBL231925UNII-B55JTU839BZINC2040513

Cross References

Trusted external identifiers retained for this final record.

Cas
470-67-7
Herb
HBIN013422HBIN001394HBIN030589
Npass
NPC82843
Tcmid
3688
Tcmsp
MOL002185
Sym Map
SMIT04480SMIT14676
Tcm Id
3500
Pub Chem
10106
Tcmbank
TCMBANKIN051219TCMBANKIN059197
Etcm Ingredient
1,4-Cineole
Itcmdb Generated
ITX-INGREDIENT-053AF44AAD69ITX-INGREDIENT-4D6A70C7AEFD

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.55034
Jx
2.15251
Jy
2.21922
Bic
0.71139
Cic
0.90909
Phi
1.38684
Sic
0.73721
Log D
2.282
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
2.282
Chi 0
8.11288
Chi 1
5.06469
Chi 2
5.5045
In Ch I
InChI=1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
Mol Wt
154.253
Pmi X
29.3816
Cas Id
470-67-7
Energy
30.48
Sc 3 C
9
Sc 3 P
26
Smiles
C1([H])([H])C([H])([H])C(C([H])(C([H])([H])[H])C([H])([H])[H])(OC12C([H])([H])[H])C([H])([H])C2([H])[H]
Zagreb
64
Chi 3 C
1.82524
Chi 3 P
4.45647
Chi V 0
7.81402
Chi V 1
4.76583
Chi V 2
4.77144
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.94674
Mol Log P
2.744100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
45.704
Chi 3 Ch
0
Dipole X
0.56727
Dipole Y
-0.28128
Dipole Z
-0.55666
Iac Mean
1.12425
In Ch Ikey
RFFOTVCVTJUTAD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
60.9228203160.923
Suppress
0
Tcm Name
厚朴;黄蒿
Admet Bbb
0.41
Chi V 3 C
1.34247
Chi V 3 P
3.65589
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.94166
Jurs Rncg
0.58815
Jurs Rncs
10.5871
Jurs Rpcg
0.51828
Jurs Rpcs
0
Jurs Rpsa
0.05833
Jurs Sasa
308.557
Jurs Tasa
290.556
Jurs Tpsa
18.0006
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
40.2037
Shadow Xz
35.4974
Shadow Yz
23.2908
Shadow Nu
1.69548
Tcm Name2
HOU PO;HUANG HAO
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/1424.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.84307
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
6.108
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.60093
Kappa 2 Am
2.00703
Kappa 3 Am
0.93643
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
0
Es Sum S Ch3
6.845
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-308.557
Jurs Dpsa 3
17.6907
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.62653
Jurs Fnsa 3
-0.05734
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
308.557
Jurs Pnsa 2
-193.319
Jurs Pnsa 3
-17.6908
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
95.2072
Jurs Wnsa 2
-59.6498
Jurs Wnsa 3
-5.4586
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Officinal Mangolia ;Virgate Wormwood
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
5.151
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.7
Es Sum Sss Nh
0
Es Sum Ssss C
0.526
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.282
Admet Ext Ppb
-2.35909
Drug Likeness
0.564
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
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
8
Organic Count
11
Rad Of Gyration
1.34953
Shadow Xyfrac
0.67762
Shadow Xzfrac
0.7006
Shadow Yzfrac
0.66558
Strain Energy
0.73
Es Count Ss Ch2
4
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
154.136
Molecular Sasa
321.784
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.26846
Shadow Ylength
6.40128
Shadow Zlength
5.46654
Admet Bbb Level
1
Isomeric Smiles
CC(C)C12CCC(O1)(CC2)C
Molecular Savol
273.029
Molecule Weight
154.28
Num Atom Classes
8
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.53188
Admet Solubility
-3.178
Canonical Smiles
CC(C)C12CCC(O1)(CC2)C
Herb Alias Names
1,4-Cineole470-67-7Isocineole1,4-Cineol1,4-EPOXY-P-MENTHANE1,4-Cineole (natural)p-Menthane, 1,4-epoxy-FEMA No. 3658Isocineple1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Minimized Energy
29.75
Molecular Weight
154.140
Molecular Volume
149.2
Molecular Weight
154.249
Molecule Formula
C10H18O
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
12
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
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.647
Admet Ext Hepatotoxic
-2.40108
Admet Unknown Alog P98
0
Molecular Surface Area
184.33
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
0.07
Admet Ext Ppb Applicability#Md
8.2311
Fda Maximum Daily Dose (Fdamdd)
0.020
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.92457
Admet Ext Ppb Applicability#Mdpvalue
0.999944
Molecular Fractional Polar Surface Area
0.05
Admet Ext Hepatotoxic Applicability#Md
9.1996
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.130304
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.359341
Quantitative Estimate Of Drug Likeness（Qed）
0.564