Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2051
- Core Entity Id
- 5469
- Source Entity Count
- 1
- Preferred Name
- Isopulegol
- Name En
- Pubchem Id
- 11126484
- Smiles Canonical
- C=C(C)[C@@H]1CC[C@H](C)C[C@@H]1O
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- ZYTMANIQRDEHIO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3
- Isomeric Smiles
- CC1CCC(C(C1)O)C(=C)C
- Cas Id
- 50373-36-9
- Ob Score
- 50.7200
- 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
- 148.8600
- Alogp
- 2.5830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
()-Isopulegol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neoisopulegol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
()-Isopulegol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-isopulegol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2- isopropenyl-5-methyl-cyclohexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-isopropenyl-5-methyl-cyclohexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-isopropenyl-5-methyl-cyclohexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopulegol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopulegol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopulegol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neoisopulegol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoisopulegol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoisopulegol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neoisopulegol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neoisopulegol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柠檬桉叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈;花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
NING MENG AN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemon Eucalyptus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Neoisopulegol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Neoisopulegol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1)-(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylvinyl)cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,5R)-2-Isopropenyl-5-methylcyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,5R)-2-isopropenyl-5-methyl-1-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,5R)-2-isopropenyl-5-methyl-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,3R,4S)-p-Menth-8-en-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,5S)-2-Isopropenyl-5-methylcyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,5S)-2-isopropenyl-5-methyl-1-cyclohexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,5S)-2-isopropenyl-5-methyl-cyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,3S,4R)-p-Menth-8-en-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(?)-Neoisoisopulegol
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-Isopulegol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Methyl-4-isopropenylcyclohexan-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4-isopropenylcyclohexan-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
20549-46-6
Role
alias
Source
HERB_v2
Preferred
No
Name
20549-46-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
439053_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
439061_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
50373-36-9
Role
alias
Source
TCMBank
Preferred
No
Name
59765_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
59770_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
59905-53-2
Role
alias
Source
TCMBank
Preferred
No
Name
7786-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
7786-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
8(9)-p-Menthen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8(9)-p-Menthen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
B1A5V2613Y
Role
alias
Source
HERB_v2
Preferred
No
Name
B1A5V2613Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-rel-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 256-557-7
Role
alias
Source
TCMBank
Preferred
No
Name
I28003_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
Isopulegol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopulegol
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC1263
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8818931
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-B1A5V2613Y
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-B1A5V2613Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
W296228_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W296236_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01081211
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC02558675
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC12153978
Role
alias
Source
TCMBank
Preferred
No
Name
dl-isopulegol
Role
alias
Source
HERB_v2
Preferred
No
Name
dl-isopulegol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Menth-8-en-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-8-en-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4.利水渗湿药(27-27);17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
()-IsopulegolNeoisopulegol(-)-isopulegol2- isopropenyl-5-methyl-cyclohexanol2-isopropenyl-5-methyl-cyclohexanol柠檬桉叶茵陈;花椒Artemisia scopariaNING MENG AN YELemon Eucalyptus LeafVirgate wormwood herb(+)-Neoisopulegol(+/-)-Neoisopulegol(1)-(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylvinyl)cyclohexan-1-ol(1R,2S,5R)-2-Isopropenyl-5-methylcyclohexanol(1R,2S,5R)-2-isopropenyl-5-methyl-1-cyclohexanol(1R,2S,5R)-2-isopropenyl-5-methyl-cyclohexan-1-ol(1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol(1R,3R,4S)-p-Menth-8-en-3-ol(1S,2R,5S)-2-Isopropenyl-5-methylcyclohexanol(1S,2R,5S)-2-isopropenyl-5-methyl-1-cyclohexanol(1S,2R,5S)-2-isopropenyl-5-methyl-cyclohexan-1-ol(1S,2R,5S)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol(1S,3S,4R)-p-Menth-8-en-3-ol(?)-Neoisoisopulegol(−)-Isopulegol1-Methyl-4-isopropenylcyclohexan-3-ol20549-46-6439053_ALDRICH439061_ALDRICH5-Methyl-2-(prop-1-en-2-yl)cyclohexanol5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol50373-36-959765_FLUKA59770_FLUKA59905-53-27786-67-68(9)-p-Menthen-3-olB1A5V2613YCyclohexanol, 5-methyl-2-(1-methylethenyl)-Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-rel-EINECS 256-557-7I28003_ALDRICHNSC1263SCHEMBL8818931UNII-B1A5V2613YW296228_ALDRICHW296236_ALDRICHZINC01081211ZINC02558675ZINC12153978dl-isopulegolp-Menth-8-en-3-ol4.利水渗湿药(27-27);17.温里药(11-13)dampness-resolving medicinal;interior-warming medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
50373-36-97786-67-6
Herb
HBIN005843HBIN031089HBIN031090HBIN036661
Npass
NPC158956NPC204242NPC287446NPC84824
Tcmid
116351540739413
Tcmsp
MOL004671MOL012880
Sym Map
SMIT06551SMIT13606SMIT16075SMIT16828
Tcm Id
4805
Pub Chem
11126484170833245856553885
Tcmbank
TCMBANKIN008312TCMBANKIN011376TCMBANKIN017306TCMBANKIN056250TCMBANKIN057549TCMBANKIN060451
Etcm Ingredient
(-)-isopulegolIsopulegolNeoisopulegol
Itcmdb Generated
ITX-INGREDIENT-30C87B30E107ITX-INGREDIENT-71556E4ADD09ITX-INGREDIENT-A34F4ED5850AITX-INGREDIENT-A6D03E973137ITX-INGREDIENT-D4C1D356FA47
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.47545
Jy
2.51165
Bic
0.86355
Cic
0.36363
Phi
2.71607
Sic
0.89488
Log D
2.583
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.583
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80337
In Ch I
InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3InChI=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
33.724335.2407
Energy
1.7114.59
Sc 3 C
4
Sc 3 P
17
Smiles
C1([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])C1([H])[H]CC1CCC(C(C1)O)C(=C)C[C@@]1([H])(O[H])[C@]([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.50769
Chi V 1
4.4441
Chi V 2
3.93841
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.3596
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.222
Chi 3 Ch
0
Dipole X
-0.07144-0.09686
Dipole Y
-0.301370.25101
Dipole Z
-0.115970.32871
Iac Mean
1.12425
In Ch Ikey
ZYTMANIQRDEHIO-UHFFFAOYSA-NZYTMANIQRDEHIO-UTLUCORTSA-N
Is Chiral
0
Ob Score
50.7250.72008850.7200881954.47554.47534654.47534633
Suppress
01
Tcm Name
柠檬桉叶茵陈;花椒
Admet Bbb
0.315
Chi V 3 C
0.71605
Chi V 3 P
2.71177
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
0
Hbd Count
1
Iac Total
32.6035
Jurs Rasa
0.878110.88827
Jurs Rncg
0.47128
Jurs Rncs
16.764718.2796
Jurs Rpcg
0.91998
Jurs Rpcs
10.22128.44359
Jurs Rpsa
0.111720.12188
Jurs Sasa
318.233318.4
Jurs Tasa
279.446282.827
Jurs Tpsa
35.572538.7869
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
45.34447.5741
Shadow Xz
32.0133.9374
Shadow Yz
21.91322.6408
Shadow Nu
2.064732.32245
Tcm Name2
Artemisia scopariaNING MENG AN YE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4504.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/(-)-isopulegol.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.285590.45635
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
9.648
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.79345
Kappa 2 Am
3.39762
Kappa 3 Am
2.06214
Num Hdonors
1
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
3.894
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.143
Es Sum S Ch3
4.223
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.239-282.97
Jurs Dpsa 3
30.03330.9639
Jurs Fnsa 1
0.940070.94459
Jurs Fnsa 2
-0.78263-0.7864
Jurs Fnsa 3
-0.09207-0.09541
Jurs Fpsa 1
0.05540.05992
Jurs Fpsa 2
0.003660.00396
Jurs Fpsa 3
0.001890.00225
Jurs Pnsa 1
299.319300.601
Jurs Pnsa 2
-249.189-250.256
Jurs Pnsa 3
-29.3146-30.3605
Jurs Ppsa 1
17.631419.0806
Jurs Ppsa 3
0.603370.71842
Jurs Wnsa 1
95.303195.6612
Jurs Wnsa 2
-79.3417-79.6398
Jurs Wnsa 3
-9.33377-9.66171
Jurs Wpsa 1
5.610896.07524
Jurs Wpsa 3
0.192010.22874
Num Pi Bonds
0
Tcm Name En
Lemon Eucalyptus Leaf Virgate wormwood herb
Level1 Name
4.利水渗湿药(27-27);17.温里药(11-13)
Level2 Name
3.利水退黄药(5-5)
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
3.323
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.933
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
2.583
Admet Ext Ppb
-1.35674
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
18
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.486841.49969
Shadow Xyfrac
0.672770.68588
Shadow Xzfrac
0.714160.75363
Shadow Yzfrac
0.70710.71969
Strain Energy
0.62.26
Es Count Ss Ch2
3
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
154.136
Molecular Sasa
343.033
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.905389.93197
Shadow Ylength
6.67427.11973
Shadow Zlength
4.27654.79741
Level1 Name En
dampness-resolving medicinal;interior-warming medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1CCC(C(C1)O)C(=C)CC[C@@H]1CC[C@H]([C@H](C1)O)C(=C)C
Molecular Savol
292.957
Molecule Weight
154.28
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.34673
Admet Solubility
-2.489
Canonical Smiles
CC1CCC(C(C1)O)C(=C)C
Herb Alias Names
Isopulegol7786-67-6p-Menth-8-en-3-ol5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol8(9)-p-Menthen-3-ol5-methyl-2-prop-1-en-2-ylcyclohexan-1-olCyclohexanol, 5-methyl-2-(1-methylethenyl)-1-Methyl-4-isopropenylcyclohexan-3-oldl-isopulegol5-Methyl-2-(prop-1-en-2-yl)cyclohexanol
Minimized Energy
1.1112.33
Molecular Weight
154.140
Molecular Volume
148.86150.23
Molecular Weight
154.249154.25154.25 g/mol
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
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6551.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.035
Admet Ext Hepatotoxic
-7.31513
Admet Unknown Alog P98
0
Molecular Surface Area
186.77
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
0.152
Admet Ext Ppb Applicability#Md
9.45905
Fda Maximum Daily Dose (Fdamdd)
0.089
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0528
Admet Ext Ppb Applicability#Mdpvalue
0.980441
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
8.77412
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00263
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.571964
Quantitative Estimate Of Drug Likeness（Qed）
0.575