ITCMDBv1
IngredientID 5720

Campherenol

C15H26O

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Herb: 12Ingredient: 1Target: 5Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5720
Core Entity Id
9547
Source Entity Count
1
Preferred Name
Campherenol
Name En
Pubchem Id
5315645
Smiles Canonical
CC(=CCCC1(C2CCC1(C(C2)O)C)C)C
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
SGAYOTORECIFCJ-MXTXEEQBSA-N
Inchi
InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3
Isomeric Smiles
CC(=CCCC1(C2CCC1(C(C2)O)C)C)C
Cas Id
Ob Score
18.2528
Mol Logp
3.9200
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
3
Drug Likeness
0.7180
Polar Surface Area
20.2300
Molecular Volume
216.7700
Alogp
3.8010

Names

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

Name
4,7-Dimethyl-7-(4-Methylpent-3-Enyl)Bicyclo[2.2.1]Heptan-3-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4,7-Dimethyl-7-(4-Methylpent-3-Enyl)Bicyclo[2.2.1]Heptan-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Campherenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Campherenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Campherenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Campherenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Campherenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4S,7-Syn)-1,7-dimethyl-7-(4-methyl-3-pentenyl)bicyclo(2.2.1)heptan-2I+--ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,7-Syn)-1,7-dimethyl-7-(4-methyl-3-pentenyl)bicyclo(2.2.1)heptan-2a-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,7-Syn)-1,7-dimethyl-7-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptan-2I+--ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S,7-Syn)-1,7-dimethyl-7-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptan-2a-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo(2.2.1)heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
18530-03-5
Role
alias
Source
HERB_v2
Preferred
No
Name
18530-03-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTBN
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:143737
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:143737
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-1605960082
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385952-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385952-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385952-01_C15H26O_1,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo[2.2.1]heptan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385952-01_C15H26O_1,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo[2.2.1]heptan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00385952-01_C15H26O_1,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo[2.2.1]heptan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q67879758
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67879758
Role
alias
Source
itcmdb_public
Preferred
No
Name
campherenol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4,7-Dimethyl-7-(4-Methylpent-3-Enyl)Bicyclo[2.2.1]Heptan-3-Ol(1S,4S,7-Syn)-1,7-dimethyl-7-(4-methyl-3-pentenyl)bicyclo(2.2.1)heptan-2I+--ol(1S,4S,7-Syn)-1,7-dimethyl-7-(4-methyl-3-pentenyl)bicyclo(2.2.1)heptan-2a-ol(1S,4S,7-Syn)-1,7-dimethyl-7-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptan-2I+--ol(1S,4S,7-Syn)-1,7-dimethyl-7-(4-methyl-3-pentenyl)bicyclo[2.2.1]heptan-2a-ol(2R)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo(2.2.1)heptan-2-ol(2R)-1,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol1,7-Dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-ol18530-03-5AC1NSTBNCHEBI:143737MCULE-1605960082NCGC00385952-01NCGC00385952-01_C15H26O_1,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo[2.2.1]heptan-2-olQ67879758

Cross References

Trusted external identifiers retained for this final record.

Cas
18530-03-5
Herb
HBIN010110HBIN019493
Npass
NPC160416
Tcmid
3046
Tcmsp
MOL002500MOL005061MOL008952
Sym Map
SMIT04722SMIT10152SMIT14554
Tcm Id
5999
Pub Chem
531564591747494
Tcmbank
TCMBANKIN028373TCMBANKIN047202
Etcm Ingredient
4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-olCampherenol
Itcmdb Generated
ITX-INGREDIENT-188204B5BF49ITX-INGREDIENT-A4BF124B923C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.125
Jx
2.09039
Jy
2.10736
Bic
0.74941
Cic
0.875
Phi
2.9425
Sic
0.78125
Log D
3.801
Sc 0
16
Sc 1
17
Sc 2
27
Type
Other ingredients
Alog P
3.801
Chi 0
11.9747
Chi 1
7.3995
Chi 2
7.49335
In Ch I
InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3InChI=1S/C15H26O/c1-11(2)6-5-8-14(3)12-7-9-15(14,4)13(16)10-12/h6,12-13,16H,5,7-10H2,1-4H3/t12?,13-,14?,15?/m1/s1
Mol Wt
222.372
Pmi X
70.3322
Energy
50.59
Sc 3 C
11
Sc 3 P
38
Smiles
CC(=CCCC1(C2CCC1(C(C2)O)C)C)C
Zagreb
88
37 Flag
37
Chi 3 C
2.01131
Chi 3 P
6.42119
Chi V 0
11.2148
Chi V 1
6.71432
Chi V 2
6.64218
C Count
15
Kappa 1
12.4567
Kappa 2
4.03292
Kappa 3
1.76454
Mol Log P
3.920000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2
Alog P Mr
69.116
Chi 3 Ch
0
Dipole X
-0.49584
Dipole Y
0.88061
Dipole Z
-0.54358
Iac Mean
1.0872
In Ch Ikey
SGAYOTORECIFCJ-MXTXEEQBSA-NSGAYOTORECIFCJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.25282118.2528212218.25324.95724.9574379524.957438
Suppress
01
Admet Bbb
0.692
Chi V 3 C
1.7789
Chi V 3 P
5.67736
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
1
Iac Total
45.6625
Jurs Rasa
0.93045
Jurs Rncg
0.38776
Jurs Rncs
10.8853
Jurs Rpcg
1
Jurs Rpcs
13.767
Jurs Rpsa
0.06954
Jurs Sasa
403.646
Jurs Tasa
375.573
Jurs Tpsa
28.0723
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
52.0383
Shadow Xz
53.4687
Shadow Yz
34.8804
Shadow Nu
1.74546
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/5.理气药(22-22)/香橼/Citrus medica L/Structures/campherenol.mol2
Chi V 3 Ch
0
Dipole Mag
1.14752
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
10.207
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
1.67711
Num Hdonors
1
Num Chains
5
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
2.345
Es Sum Dss C
1.416
Es Sum S Ch3
9.066
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-376.112
Jurs Dpsa 3
29.6274
Jurs Fnsa 1
0.96589
Jurs Fnsa 2
-0.97742
Jurs Fnsa 3
-0.07135
Jurs Fpsa 1
0.0341
Jurs Fpsa 2
0.00205
Jurs Fpsa 3
0.00205
Jurs Pnsa 1
389.879
Jurs Pnsa 2
-394.528
Jurs Pnsa 3
-28.7975
Jurs Ppsa 1
13.767
Jurs Ppsa 3
0.82992
Jurs Wnsa 1
157.373
Jurs Wnsa 2
-159.249
Jurs Wnsa 3
-11.624
Jurs Wpsa 1
5.55698
Jurs Wpsa 3
0.33499
Num Pi Bonds
0
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
6.026
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.709
Es Sum Sss Nh
0
Es Sum Ssss C
0.561
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.801
Admet Ext Ppb
-0.64586
Drug Likeness
0.718
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
1
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
8
Organic Count
16
Rad Of Gyration
2.05925
Shadow Xyfrac
0.63238
Shadow Xzfrac
0.63009
Shadow Yzfrac
0.71746
Strain Energy
16.5
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
420.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.9847
Shadow Ylength
6.86619
Shadow Zlength
7.08054
Admet Bbb Level
1
Isomeric Smiles
CC(=CCCC1(C2CCC1(C(C2)O)C)C)CCC(=CCCC1(C2CCC1([C@@H](C2)O)C)C)C
Molecular Savol
356.186
Molecule Weight
222.41
Num Atom Classes
15
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
1.11697
Admet Solubility
-4.01
Canonical Smiles
CC(=CCCC1(C2CCC1(C(C2)O)C)C)C
Herb Alias Names
1,7-Dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-2-olNCGC00385952-01_C15H26O_1,7-Dimethyl-7-(4-methyl-3-penten-1-yl)bicyclo[2.2.1]heptan-2-olCHEBI:143737NCGC00385952-01
Minimized Energy
34.09
Molecular Weight
222.200
Molecular Volume
216.77
Molecular Weight
222.37222.41
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4722.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.358
Admet Ext Hepatotoxic
-8.73578
Admet Unknown Alog P98
0
Molecular Surface Area
273.35
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
1
Molecular Fractional Polar Sasa
0.124
Admet Ext Ppb Applicability#Md
8.80889
Fda Maximum Daily Dose (Fdamdd)
0.0610.500
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.85554
Admet Ext Ppb Applicability#Mdpvalue
0.998648
Molecular Fractional Polar Surface Area
0.074
Admet Ext Hepatotoxic Applicability#Md
7.64298
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.143541
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.955271
Quantitative Estimate Of Drug Likeness（Qed）
0.718