ITCMDBv1
IngredientID 39980

[(1s,2r,5s,6r)-6-methyl-2-methylol-norpinan-6-yl]methanol

C10H18O2

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Herb: 3Ingredient: 1Target: 4Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39980
Core Entity Id
78546
Source Entity Count
1
Preferred Name
[(1s,2r,5s,6r)-6-methyl-2-methylol-norpinan-6-yl]methanol
Name En
Pubchem Id
21631096
Smiles Canonical
CC1(C2CCC(C1C2)CO)CO
Molecular Formula
C10H18O2
Molecular Weight
170.2520
Inchikey
GVQNYSGSGPTXSI-AATLWQCWSA-N
Inchi
InChI=1S/C10H18O2/c1-10(6-12)8-3-2-7(5-11)9(10)4-8/h7-9,11-12H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1
Isomeric Smiles
C[C@]1([C@H]2CC[C@H]([C@@H]1C2)CO)CO
Cas Id
Ob Score
24.8730
Mol Logp
1.0234
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
2
Drug Likeness
0.6490
Polar Surface Area
40.4600
Molecular Volume
153.3200
Alogp
0.8730

Names

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

Name
[(1S,2R,5S,6R)-6-Methyl-2-Methylol-Norpinan-6-Yl]Methanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(1S,2R,5S,6R)-6-methyl-2-methylol-norpinan-6-yl]methanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[(1S,2R,5S,6R)-6-methyl-2-methylol-norpinan-6-yl]methanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[(1s,2r,5s,6r)-6-methyl-2-methylol-norpinan-6-yl]methanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[(1s,2r,5s,6r)-6-methyl-2-methylol-norpinan-6-yl]methanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[(1S,2R,5S,6R)-2-(hydroxymethyl)-6-methyl-6-norpinanyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,2R,5S,6R)-2-(hydroxymethyl)-6-methyl-norpinan-6-yl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,2R,5S,7R)-2-(hydroxymethyl)-7-methyl-7-bicyclo[3.1.1]heptanyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
6Alpha-Methyl-2Alpha,6Beta-Dihydroxymethyl-Bicyclo[3.1.1]Heptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6alpha-Methyl-2alpha,6beta-dihydroxymethyl-bicyclo[3.1.1]heptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
异株荨麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI ZHU QIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dioecious NettIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6α-methyl-2α,6β-dihydroxymethylbicyclo-[3.1.1]heptane
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

[(1S,2R,5S,6R)-2-(hydroxymethyl)-6-methyl-6-norpinanyl]methanol[(1S,2R,5S,6R)-2-(hydroxymethyl)-6-methyl-norpinan-6-yl]methanol[(1S,2R,5S,7R)-2-(hydroxymethyl)-7-methyl-7-bicyclo[3.1.1]heptanyl]methanol6Alpha-Methyl-2Alpha,6Beta-Dihydroxymethyl-Bicyclo[3.1.1]Heptane异株荨麻YI ZHU QIAN MADioecious NettIe6α-methyl-2α,6β-dihydroxymethylbicyclo-[3.1.1]heptane

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003218HBIN012213
Npass
NPC142589
Tcmid
1430131589
Tcmsp
MOL002586
Sym Map
SMIT04799SMIT19356
Pub Chem
21631096
Tcmbank
TCMBANKIN014215TCMBANKIN045967
Etcm Ingredient
[(1S,2R,5S,6R)-6-methyl-2-methylol-norpinan-6-yl]methanol6alpha-Methyl-2alpha,6beta-dihydroxymethyl-bicyclo[3.1.1]heptane
Itcmdb Generated
ITX-INGREDIENT-C95CF7BAFDA8ITX-INGREDIENT-3B22E91A5C3A

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.25162
Jx
2.0755
Jy
2.11488
Bic
0.87871
Cic
0.33333
Phi
1.92168
Sic
0.90701
Log D
0.873
Sc 0
12
Sc 1
13
Sc 2
20
Type
Other ingredients
Alog P
0.873
Chi 0
8.76758
Chi 1
5.71969
Chi 2
5.14416
In Ch I
InChI=1S/C10H18O2/c1-10(6-12)8-3-2-7(5-11)9(10)4-8/h7-9,11-12H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1
Mol Wt
170.252
Pmi X
59.9987
Energy
54.01
Sc 3 C
7
Sc 3 P
30
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C2([H])[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]2([H])[C@]1([H])C([H])([H])O[H]
Zagreb
66
Chi 3 C
1.12162
Chi 3 P
5.05926
Chi V 0
7.66201
Chi V 1
4.93793
Chi V 2
4.72305
Kappa 1
8.59171
Kappa 2
2.75
Kappa 3
1
Mol Log P
1.0234
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.498
Chi 3 Ch
0
Dipole X
-0.50615
Dipole Y
0.08313
Dipole Z
0.01026
Iac Mean
1.23095
In Ch Ikey
GVQNYSGSGPTXSI-AATLWQCWSA-N
Is Chiral
0
Ob Score
24.87324.8731048224.873105
Suppress
0
Tcm Name
异株荨麻
Admet Bbb
-0.543
Chi V 3 C
1.12162
Chi V 3 P
4.34828
Es Sum D O
0
Es Sum T N
0
E Adj Equ
133.423
E Adj Mag
212.877
Hba Count
0
Hbd Count
2
Iac Total
36.9288
Jurs Rasa
0.74964
Jurs Rncg
0.36969
Jurs Rncs
12.8341
Jurs Rpcg
0.51471
Jurs Rpcs
14.7936
Jurs Rpsa
0.25035
Jurs Sasa
316.708
Jurs Tasa
237.42
Jurs Tpsa
79.2882
Num Atoms
12
Num Bonds
13
Num Rings
3
Shadow Xy
40.1006
Shadow Xz
33.0406
Shadow Yz
31.4025
Shadow Nu
1.31305
Tcm Name2
YI ZHU QIAN MA
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/5601.mol2
Reference
1433
Chi V 3 Ch
0
Dipole Mag
0.51302
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
18.414
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.51523
Kappa 2 Am
2.70811
Kappa 3 Am
0.98053
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
1
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
0
Es Sum S Ch3
2.174
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.42
Jurs Dpsa 3
42.1832
Jurs Fnsa 1
0.78799
Jurs Fnsa 2
-0.84391
Jurs Fnsa 3
-0.12313
Jurs Fpsa 1
0.212
Jurs Fpsa 2
0.02022
Jurs Fpsa 3
0.01006
Jurs Pnsa 1
249.564
Jurs Pnsa 2
-267.272
Jurs Pnsa 3
-38.9946
Jurs Ppsa 1
67.1443
Jurs Ppsa 3
3.1886
Jurs Wnsa 1
79.0391
Jurs Wnsa 2
-84.6471
Jurs Wnsa 3
-12.3499
Jurs Wpsa 1
21.2652
Jurs Wpsa 3
1.00985
Num Pi Bonds
0
Tcm Name En
Dioecious NettIe
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.23
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.785
Es Sum Sss Nh
0
Es Sum Ssss C
0.144
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
0.873
Admet Ext Ppb
-4.91263
Drug Likeness
0.649
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
1
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
2
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
8
Organic Count
12
Rad Of Gyration
1.43846
Shadow Xyfrac
0.68424
Shadow Xzfrac
0.67505
Shadow Yzfrac
0.70357
Strain Energy
7.22
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
170.131
Molecular Sasa
337.179
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.01669
Shadow Ylength
7.31043
Shadow Zlength
6.10535
Admet Bbb Level
3
Isomeric Smiles
C[C@]1([C@H]2CC[C@H]([C@@H]1C2)CO)CO
Molecular Savol
287.682
Molecule Weight
170.28
Num Atom Classes
12
Num Bridge Bonds
8
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.46718
Admet Solubility
-0.739
Canonical Smiles
CC1(C2CCC(C1C2)CO)CO
Minimized Energy
46.79
Molecular Weight
170.130
Molecular Volume
153.32
Molecular Weight
170.28
Num Macro Chains
0
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Molecular Formula
C10H18O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.424
Admet Ext Hepatotoxic
-5.68465
Admet Unknown Alog P98
0
Molecular Surface Area
186.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.259
Admet Ext Ppb Applicability#Md
7.13434
Fda Maximum Daily Dose (Fdamdd)
0.137
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.773
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
5.72671
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.160666
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.649