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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27385
- Core Entity Id
- 33625
- Source Entity Count
- 1
- Preferred Name
- Neoisoisopulegol
- Name En
- Pubchem Id
- 7057941
- Smiles Canonical
- CCC[C@H]1CC[C@@H](C)C[C@H]1O
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- ZYTMANIQRDEHIO-OPRDCNLKSA-N
- Inchi
- InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H]([C@@H](C1)O)C(=C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3596
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5750
- Polar Surface Area
- 20.2300
- Molecular Volume
- 150.9100
- Alogp
- 2.5830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoiso-isopulegol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoisoisopulegol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoisoisopulegol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neoisoisopulegol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AppIe Mint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2R,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3120659
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3120659
Role
alias
Source
HERB_v2
Preferred
No
Name
Neo-isoisopulegol
Role
alias
Source
HERB_v2
Preferred
No
Name
Neo-isoisopulegol
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8815146
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8815146
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZYTMANIQRDEHIO-OPRDCNLKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZYTMANIQRDEHIO-OPRDCNLKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Neoiso-isopulegol花椒Zanthoxylum schinifoliumAppIe MintPricklyash peel(1R,2R,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexanolCHEMBL3120659Neo-isoisopulegolSCHEMBL8815146ZYTMANIQRDEHIO-OPRDCNLKSA-N17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036656
Npass
NPC280821
Tcmid
15405
Pub Chem
7057941
Tcmbank
TCMBANKIN020208TCMBANKIN029122TCMBANKIN056743
Etcm Ingredient
Neoiso-isopulegolNeoisoisopulegol
Itcmdb Generated
ITX-INGREDIENT-1106A7E11941ITX-INGREDIENT-37CB6E0A37BAITX-INGREDIENT-A649361AED13ITX-INGREDIENT-B09CD572F47B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.845353.09579
Jx
2.286022.47545
Jy
2.320112.51165
Bic
0.822490.86355
Cic
0.363630.61408
Phi
2.716073.37613
Sic
0.822490.89488
Log D
2.5832.983
Sc 0
11
Sc 1
11
Sc 2
1415
Alog P
2.5832.983
Chi 0
8.267588.43072
Chi 1
5.109065.23638
Chi 2
4.444264.80337
In Ch I
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9-,10-/m1/s1
Mol Wt
154.253
Pmi X
32.098233.4042
Energy
12.5212.67
Sc 3 C
34
Sc 3 P
1617
Smiles
C1([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C1([H])[H]CC1CCC(C(C1)O)C(=C)C[C@]1([H])(C(=C([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
5052
37 Flag
37
Chi 3 C
0.691040.99379
Chi 3 P
3.268613.35415
Chi V 0
7.507697.71479
Chi V 1
4.44414.91723
Chi V 2
3.938414.03432
C Count
10
Kappa 1
9.0909
Kappa 2
3.599994.13265
Kappa 3
2.214532.5
Mol Log P
2.3596
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
47.22247.497
Chi 3 Ch
0
Dipole X
-0.20975-0.23599
Dipole Y
-0.32541-0.3563
Dipole Z
-0.31590.33472
Iac Mean
1.094261.12425
In Ch Ikey
ZYTMANIQRDEHIO-OPRDCNLKSA-N
Is Chiral
0
Tcm Name
花椒鱼香草
Admet Bbb
0.3150.439
Chi V 3 C
0.560750.71605
Chi V 3 P
2.711772.87773
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.434797.7664
E Adj Mag
134.606147.207
Hba Count
0
Hbd Count
1
Iac Total
32.603533.9222
Jurs Rasa
0.877390.89025
Jurs Rncg
0.471280.48869
Jurs Rncs
16.360819.7928
Jurs Rpcg
0.919981
Jurs Rpcs
14.49169.77679
Jurs Rpsa
0.109740.1226
Jurs Sasa
316.335330.333
Jurs Tasa
281.62289.831
Jurs Tpsa
34.715440.5012
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.480746.0557
Shadow Xz
34.469138.0919
Shadow Yz
22.300322.6765
Shadow Nu
2.075742.39266
Tcm Name2
YU XIANG CAOZanthoxylum schinifolium
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/Neoiso-isopulegol.mol2/TCM_database/2003_3d_all/6216.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.511780.53143
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
9.6489.67
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.793459.05124
Kappa 2 Am
3.397624.10302
Kappa 3 Am
2.062142.47753
Num Hdonors
1
Num Chains
34
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
03.894
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
01.143
Es Sum S Ch3
4.2234.44
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-278.657-301.35
Jurs Dpsa 3
29.791731.3588
Jurs Fnsa 1
0.940440.95613
Jurs Fnsa 2
-0.76829-0.78294
Jurs Fnsa 3
-0.092-0.09243
Jurs Fpsa 1
0.043860.05955
Jurs Fpsa 2
0.00250.00394
Jurs Fpsa 3
0.002180.0025
Jurs Pnsa 1
297.496315.841
Jurs Pnsa 2
-247.671-253.79
Jurs Pnsa 3
-29.1014-30.53
Jurs Ppsa 1
14.491618.839
Jurs Ppsa 3
0.69030.82871
Jurs Wnsa 1
104.33394.1083
Jurs Wnsa 2
-78.347-83.8352
Jurs Wnsa 3
-10.0851-9.20578
Jurs Wpsa 1
4.787045.95944
Jurs Wpsa 3
0.218360.27375
Num Pi Bonds
0
Tcm Name En
AppIe MintPricklyash peel
Level1 Name
17.温里药(11-13)
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
3.3236.034
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.9331.354
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.5832.983
Admet Ext Ppb
-1.35674-2.14882
Drug Likeness
0.575
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
01
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
01
Es Count S Ch3
2
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
1820
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.487931.56282
Shadow Xyfrac
0.621210.68865
Shadow Xzfrac
0.700430.71137
Shadow Yzfrac
0.712720.71969
Strain Energy
1.642.25
Es Count Ss Ch2
35
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
154.136156.151
Molecular Sasa
343.033357.997
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.028911.4071
Shadow Ylength
6.499326.58527
Shadow Zlength
4.767514.83146
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC[C@@H]([C@@H](C1)O)C(=C)C
Molecular Savol
292.957303.728
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.20006-3.34673
Admet Solubility
-2.489-2.694
Canonical Smiles
CC1CCC(C(C1)O)C(=C)C
Herb Alias Names
Neo-isoisopulegolSCHEMBL8815146CHEMBL3120659ZYTMANIQRDEHIO-OPRDCNLKSA-N(1R,2R,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
Minimized Energy
10.4210.88
Molecular Weight
154.140156.150
Molecular Volume
150.91154.69
Molecular Weight
154.249154.25 g/mol156.265
Num Macro Chains
0
Molecular Formula
C10H18OC10H20O
Molecular Formula
C10H18OC10H20O
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
12
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.035-2.498
Admet Ext Hepatotoxic
-6.65221-7.31513
Admet Unknown Alog P98
0
Molecular Surface Area
186.77188.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.1450.152
Admet Ext Ppb Applicability#Md
8.936249.45905
Fda Maximum Daily Dose (Fdamdd)
0.0390.108
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.582612.0528
Admet Ext Ppb Applicability#Mdpvalue
0.9804410.997549
Molecular Fractional Polar Surface Area
0.1070.108
Admet Ext Hepatotoxic Applicability#Md
5.389118.77412
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002630.046564
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.5719641
Quantitative Estimate Of Drug Likeness（Qed）
0.5750.651