Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 6Ingredient: 1Target: 5Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22888
- Core Entity Id
- 28626
- Source Entity Count
- 1
- Preferred Name
- Isopulegone
- Name En
- Pubchem Id
- 34645
- Smiles Canonical
- C=C(C)[C@@H]1CC[C@H](C)CC1=O
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- RMIANEGNSBUGDJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3
- Isomeric Smiles
- CC1CCC(C(=O)C1)C(=C)C
- Cas Id
- Ob Score
- 64.3100
- Mol Logp
- 2.5678
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5280
- Polar Surface Area
- 17.0700
- Molecular Volume
- 148.1700
- Alogp
- 2.5400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isopulegone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isopulegone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopulegone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isopulegone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isopulegone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isopulegone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fineleaf Schizonepeta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Isopulegone
Role
alias
Source
SymMap_v2
Preferred
No
Name
(-)-trans-Isopulegone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-trans-Isopulegone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5R)-5-METHYL-2-(PROP-1-EN-2-YL)CYCLOHEXAN-1-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,5R)-5-METHYL-2-(PROP-1-EN-2-YL)CYCLOHEXAN-1-ONE
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Isopropyl-4-methyl-2-cyclohexanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-Isopropyl-4-methyl-2-cyclohexanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Methyl-4-isopropenyl-3-cyclohexanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4-isopropenyl-3-cyclohexanone
Role
alias
Source
HERB_v2
Preferred
No
Name
17882-43-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
17882-43-8
Role
alias
Source
TCMBank
Preferred
No
Name
2-Isopropenyl-5-methylcyclohexanone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropenyl-5-methylcyclohexanone #
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Isopropenyl-5-methylcyclohexanone #
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Isopropenyl-5-methylcyclohexanone #
Role
alias
Source
TCMBank
Preferred
No
Name
29606-79-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
29606-79-9
Role
alias
Source
TCMBank
Preferred
No
Name
29606-79-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
29606-79-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha-Methyl-6beta-isopropenylcyclohexanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
3alpha-Methyl-6beta-isopropenylcyclohexanone
Role
alias
Source
TCMBank
Preferred
No
Name
5-methyl-2-(1-methylethenyl)-cyclohexanone
Role
alias
Source
TCMBank
Preferred
No
Name
5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-2-prop-1-en-2-ylcyclohexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
529-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
8(9)-p-Menthen-3-one, delta-
Role
alias
Source
TCMBank
Preferred
No
Name
8(9)-p-Menthen-3-one, delta-
Role
alias
Source
SymMap_v2
Preferred
No
Name
AHQ6120987
Role
alias
Source
SymMap_v2
Preferred
No
Name
AHQ6120987
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2S,5R)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2S,5R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2S-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2S-trans)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, trans-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, trans- (9CI)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, trans- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Isopulegone (natural)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Isopulegone (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Isopulegone, (-)-
Role
alias
Source
TCMBank
Preferred
No
Name
RMIANEGNSBUGDJ-BDAKNGLRSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
RMIANEGNSBUGDJ-BDAKNGLRSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL17067705
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL17067705
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-681XD66YSR component RMIANEGNSBUGDJ-BDAKNGLRSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-681XD66YSR component RMIANEGNSBUGDJ-BDAKNGLRSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-AHQ6120987
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-AHQ6120987
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100075758
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC100075758
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-MENTH-8-EN-3-ONE, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
p-MENTH-8-EN-3-ONE, trans-
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Menth-8-en-3-one, (1R,4S)-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
p-Menth-8-en-3-one, (1R,4S)-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-menth-8-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-menth-8-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
pulegone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-5-Methyl-2-(1-methylethenyl)cyclohexanone
Role
alias
Source
TCMBank
Preferred
No
Name
trans-5-Methyl-2-(1-methylethenyl)cyclohexanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-5-Methyl-2-(1-methylvinyl)cyclohexan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
trans-5-Methyl-2-(1-methylvinyl)cyclohexan-1-one
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
荆芥JING JIEFineleaf Schizonepeta(-)-Isopulegone(-)-trans-Isopulegone(2S,5R)-5-METHYL-2-(PROP-1-EN-2-YL)CYCLOHEXAN-1-ONE1-Isopropyl-4-methyl-2-cyclohexanone1-Methyl-4-isopropenyl-3-cyclohexanone17882-43-82-Isopropenyl-5-methylcyclohexanone #29606-79-93alpha-Methyl-6beta-isopropenylcyclohexanone5-methyl-2-(1-methylethenyl)-cyclohexanone5-methyl-2-prop-1-en-2-ylcyclohexan-1-one529-00-08(9)-p-Menthen-3-one, delta-AHQ6120987Cyclohexanone, 5-methyl-2-(1-methylethenyl)-Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2S,5R)-Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, (2S-trans)-Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, trans-Cyclohexanone, 5-methyl-2-(1-methylethenyl)-, trans- (9CI)Isopulegone (natural)Isopulegone, (-)-RMIANEGNSBUGDJ-BDAKNGLRSA-NSCHEMBL17067705UNII-681XD66YSR component RMIANEGNSBUGDJ-BDAKNGLRSA-NUNII-AHQ6120987ZINC100075758p-MENTH-8-EN-3-ONE, trans-p-Menth-8-en-3-one, (1R,4S)-(-)-p-menth-8-en-3-onepulegonetrans-5-Methyl-2-(1-methylethenyl)cyclohexanonetrans-5-Methyl-2-(1-methylvinyl)cyclohexan-1-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031091
Npass
NPC59815
Tcmid
11636
Tcmsp
MOL005749MOL007496
Sym Map
SMIT00616
Tcm Id
20111201122011320114230182301923020
Pub Chem
34645
Tcmbank
TCMBANKIN025024TCMBANKIN054400
Etcm Ingredient
Isopulegone
Itcmdb Generated
ITX-INGREDIENT-63D070CBD571ITX-INGREDIENT-8AFEB74B62E4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.5465
Jy
2.58672
Bic
0.8366
Cic
0.36363
Phi
2.4785
Sic
0.89488
Log D
2.54
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.54
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80337
In Ch I
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3
Mol Wt
152.237
Pmi X
33.6088
Energy
8.61
Sc 3 C
4
Sc 3 P
17
Smiles
C1([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C(=O)[C@]([H])(C(C([H])([H])[H])=C([H])[H])C1([H])[H]CC1CCC(C(=O)C1)C(=C)C
Zagreb
52
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.39137
Chi V 1
4.29067
Chi V 2
3.75189
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.567800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
46.297
Chi 3 Ch
0
Dipole X
0.19664
Dipole Y
-0.70178
Dipole Z
0.10844
Iac Mean
1.15417
In Ch Ikey
RMIANEGNSBUGDJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
64.3164.310220764.310221
Suppress
0
Tcm Name
荆芥
Admet Bbb
0.357
Chi V 3 C
0.67819
Chi V 3 P
2.4813
Es Sum D O
11.385
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.887
Jurs Rncg
0.42708
Jurs Rncs
15.4669
Jurs Rpcg
0.74696
Jurs Rpcs
3.78866
Jurs Rpsa
0.11299
Jurs Sasa
320.492
Jurs Tasa
284.276
Jurs Tpsa
36.2154
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.2427
Shadow Xz
32.098
Shadow Yz
20.9788
Shadow Nu
2.29604
Tcm Name2
JING JIE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4505.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.73682
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.50606
Kappa 2 Am
3.20518
Kappa 3 Am
1.9187
Num Hdonors
0
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
1
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
3.833
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.442
Es Sum S Ch3
4.102
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.475
Jurs Dpsa 3
26.7947
Jurs Fnsa 1
0.86736
Jurs Fnsa 2
-0.60723
Jurs Fnsa 3
-0.07953
Jurs Fpsa 1
0.13263
Jurs Fpsa 2
0.02481
Jurs Fpsa 3
0.00407
Jurs Pnsa 1
277.983
Jurs Pnsa 2
-194.611
Jurs Pnsa 3
-25.4882
Jurs Ppsa 1
42.5086
Jurs Ppsa 3
1.30652
Jurs Wnsa 1
89.0913
Jurs Wnsa 2
-62.3713
Jurs Wnsa 3
-8.16877
Jurs Wpsa 1
13.6237
Jurs Wpsa 3
0.41872
Num Pi Bonds
0
Tcm Name En
Fineleaf Schizonepeta
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.968
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.767
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.54
Admet Ext Ppb
-0.634875
Drug Likeness
0.528
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
2
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
16
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.55192
Shadow Xyfrac
0.684
Shadow Xzfrac
0.74
Shadow Yzfrac
0.6974
Strain Energy
2.24
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
152.12
Molecular Sasa
338.4
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.97961
Shadow Ylength
6.92093
Shadow Zlength
4.34642
Admet Bbb Level
1
Isomeric Smiles
CC1CCC(C(=O)C1)C(=C)C
Molecular Savol
291.175
Molecule Weight
152.26
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.91195
Admet Solubility
-3.125
Canonical Smiles
CC1CCC(C(=O)C1)C(=C)C
Herb Alias Names
5-methyl-2-prop-1-en-2-ylcyclohexan-1-one529-00-0Cyclohexanone, 5-methyl-2-(1-methylethenyl)-p-menth-8-en-3-one29606-79-95-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one1-Methyl-4-isopropenyl-3-cyclohexanone2-Isopropenyl-5-methylcyclohexanone #(-)-trans-Isopulegone
Minimized Energy
6.37
Molecular Weight
152.120
Molecular Volume
148.17
Molecular Weight
152.23 g/mol152.233
Molecule Formula
C10H16O
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
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
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.161
Admet Ext Hepatotoxic
-6.50567
Admet Unknown Alog P98
0
Molecular Surface Area
183.35
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
7.64565
Fda Maximum Daily Dose (Fdamdd)
0.550
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.39084
Admet Ext Ppb Applicability#Mdpvalue
0.999999
Molecular Fractional Polar Surface Area
0.093
Admet Ext Hepatotoxic Applicability#Md
9.69575
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.259173
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.165124
Quantitative Estimate Of Drug Likeness（Qed）
0.488