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: 5Ingredient: 1Target: 4Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4677
- Core Entity Id
- 8389
- Source Entity Count
- 1
- Preferred Name
- 2,4(8)-p-menthadiene
- Name En
- Pubchem Id
- 102443
- Smiles Canonical
- CC(C)=C1C=C[C@@H](C)CC1
- Molecular Formula
- C10H16
- Molecular Weight
- 136.2380
- Inchikey
- CIPXOBMYVWRNLL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3
- Isomeric Smiles
- CC1CCC(=C(C)C)C=C1
- Cas Id
- Ob Score
- 29.1367
- Mol Logp
- 3.3089
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4790
- Polar Surface Area
- 0.0000
- Molecular Volume
- 135.4800
- Alogp
- 3.4480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4(8)-P-Menthadiene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4(8)-p-Menthadiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4(8)-p-menthadiene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4(8)-p-menthadiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4(8)-p-menthadiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Methyl-6-(1-Methylethylidene)-Cyclohexene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methyl-6-(1-methylethyl-idene)-cyclohexene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl-6-(1-methylethyl-idene)-cyclohexene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methyl-6-(1-methylethyl-idene)-cyclohexene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Argy Wormwood Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)cyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)cyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-6-propan-2-ylidenecyclohexene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-6-propan-2-ylidenecyclohexene
Role
alias
Source
itcmdb_public
Preferred
No
Name
586-63-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
586-63-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexene, 3-methyl-6-(1-methylethylidene)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexene, 3-methyl-6-(1-methylethylidene)-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-579-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-579-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoterpinolene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoterpinolene
Role
alias
Source
HERB_v2
Preferred
No
Name
VR4XVW6V2H
Role
alias
Source
itcmdb_public
Preferred
No
Name
VR4XVW6V2H
Role
alias
Source
HERB_v2
Preferred
No
Name
p-2,4(8)-Menthadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-2,4(8)-Menthadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Mentha-2,4(8)-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-2,4(8)-diene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Methyl-6-(1-Methylethylidene)-Cyclohexene3-methyl-6-(1-methylethyl-idene)-cyclohexene艾叶AI YEArgy Wormwood Leaf3-Methyl-6-(1-methylethylidene)cyclohexene3-methyl-6-propan-2-ylidenecyclohexene586-63-0Cyclohexene, 3-methyl-6-(1-methylethylidene)-EINECS 209-579-6IsoterpinoleneVR4XVW6V2Hp-2,4(8)-Menthadienep-Mentha-2,4(8)-diene
Cross References
Trusted external identifiers retained for this final record.
Cas
586-63-0
Herb
HBIN004272HBIN004273HBIN008896HBIN031295
Npass
NPC92197
Tcmid
1371132425
Tcmsp
MOL005712MOL010765
Sym Map
SMIT07435SMIT11761SMIT16455
Tcm Id
213968920
Pub Chem
10244315564402
Tcmbank
TCMBANKIN008232TCMBANKIN056492TCMBANKIN060441
Etcm Ingredient
2,4(8)-p-menthadiene
Itcmdb Generated
ITX-INGREDIENT-34DABA35CF1AITX-INGREDIENT-66282E4C66BCITX-INGREDIENT-696CB2E186C2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.12192
Jx
2.70661
Jy
2.70661
Bic
0.87083
Cic
0.19999
Phi
2.31075
Sic
0.93979
Log D
3.448
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
3.448
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9H,5,7H2,1-3H3/t9-/m0/s1
Mol Wt
136.238
Pmi X
19.9982
Energy
0
Sc 3 C
3
Sc 3 P
14
Smiles
C1([H])([H])[C@]([H])(C([H])([H])[H])C([H])=C([H])\C(=C(\C([H])([H])[H])/C([H])([H])[H])\C1([H])[H]CC1CCC(=C(C)C)C=C1
Zagreb
46
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
7.14626
Chi V 1
4.04449
Chi V 2
3.40031
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
3.308900000000002
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
47.552
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.96123
In Ch Ikey
CIPXOBMYVWRNLL-UHFFFAOYSA-NCIPXOBMYVWRNLL-VIFPVBQESA-N
Is Chiral
0
Ob Score
29.1366756930.02830.028248
Suppress
0
Tcm Name
艾叶
Admet Bbb
0.912
Chi V 3 C
0.58776
Chi V 3 P
2.13718
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.15979
Jurs Rncs
4.28396
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
304.806
Jurs Tasa
304.806
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.5104
Shadow Xz
29.8767
Shadow Yz
18.1088
Shadow Nu
2.38576
Tcm Name2
AI YE
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/5292.mol2
Reference
1268
Chi V 3 Ch
0
Dipole Mag
0
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
7.58548
Kappa 2 Am
3.04628
Kappa 3 Am
1.99525
Num Hdonors
0
Num Chains
3
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
0
Es Sum Dds N
0
Es Sum Ds Ch
4.592
Es Sum Dss C
3.015
Es Sum S Ch3
6.656
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-304.806
Jurs Dpsa 3
15.2144
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.50913
Jurs Fnsa 3
-0.04992
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
304.806
Jurs Pnsa 2
-155.185
Jurs Pnsa 3
-15.2144
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
92.9067
Jurs Wnsa 2
-47.3013
Jurs Wnsa 3
-4.63746
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Argy Wormwood Leaf
Admet Psa 2 D
0
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
2.608
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.794
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
3.448
Admet Ext Ppb
1.64575
Drug Likeness
0.479
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
2
Es Count Dss C
2
Es Count S Ch3
3
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
0
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.45873
Shadow Xyfrac
0.74064
Shadow Xzfrac
0.73428
Shadow Yzfrac
0.71889
Strain Energy
0.26
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
136.125
Molecular Sasa
334.47
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.85251
Shadow Ylength
6.09964
Shadow Zlength
4.12971
Admet Bbb Level
0
Isomeric Smiles
CC1CCC(=C(C)C)C=C1C[C@@H]1CCC(=C(C)C)C=C1
Molecular Savol
287.394
Molecule Weight
136.26
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.39701
Admet Solubility
-3.892
Canonical Smiles
CC1CCC(=C(C)C)C=C1
Minimized Energy
-0.26
Molecular Weight
136.130
Molecular Volume
135.48
Molecular Weight
0136.234136.23g/mol
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.534
Admet Ext Hepatotoxic
-3.68503
Admet Unknown Alog P98
0
Molecular Surface Area
175.84
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.69207
Fda Maximum Daily Dose (Fdamdd)
0.747
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3557
Admet Ext Ppb Applicability#Mdpvalue
0.958653
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.19592
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011188
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.36107
Quantitative Estimate Of Drug Likeness（Qed）
0.479