Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28274
- Core Entity Id
- 34612
- Source Entity Count
- 1
- Preferred Name
- O-cymol
- Name En
- Pubchem Id
- 10703
- Smiles Canonical
- CC1=CC=CC=C1C(C)C
- Molecular Formula
- C10H14
- Molecular Weight
- 134.2220
- Inchikey
- WWRCMNKATXZARA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
- Isomeric Smiles
- CC1=CC=CC=C1C(C)C
- Cas Id
- 1329-98-2
- Ob Score
- 51.8920
- Mol Logp
- 3.1184
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5530
- Polar Surface Area
- 0.0000
- Molecular Volume
- 136.5100
- Alogp
- 3.5100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Cymol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-cymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O-cymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Isopropyl-2-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isopropyl-2-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-(1-methylethyl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-(1-methylethyl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-2-isopropylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-2-isopropylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-2-propan-2-ylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-2-propan-2-ylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Isopropyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
527-84-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
527-84-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CYMENE, ORTHO
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYMENE, ORTHO
Role
alias
Source
HERB_v2
Preferred
No
Name
O-CYMENE
Role
alias
Source
HERB_v2
Preferred
No
Name
O-CYMENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Isopropyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Isopropyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-2-(1-methylethyl)-benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮; 川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae; CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Methyl-2-(1-methylethyl)-benzene
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22); 8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal; blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
O- Cymene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
o- Cymene
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-Isopropyl-2-methylbenzene1-Methyl-2-(1-methylethyl)benzene1-Methyl-2-isopropylbenzene1-methyl-2-propan-2-ylbenzene2-Isopropyltoluene527-84-4CYMENE, ORTHOO-CYMENEo-Isopropyltoluene1-methyl-2-(1-methylethyl)-benzene陈皮; 川芎Pericarpium Citri Reticulatae; CHUAN XIONG5.理气药(22-22); 8.活血化瘀药(33-33)qi-regulating medicinal; blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinalO- Cymene
Cross References
Trusted external identifiers retained for this final record.
Cas
1329-98-2
Herb
HBIN037816HBIN002679HBIN002727HBIN002742HBIN002743HBIN017745HBIN037815
Npass
NPC102091
Tcmid
27908324773247836208386833940240456
Tcmsp
MOL000712
Sym Map
SMIT03253SMIT25766
Pub Chem
10703
Tcmbank
TCMBANKIN057657TCMBANKIN059921
Itcmdb Generated
ITX-INGREDIENT-94B0C7A46433ITX-INGREDIENT-B8692BB4EB53
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
3.03132
Jy
3.03132
Bic
0.73556
Cic
0.59999
Phi
2.10289
Sic
0.81938
Log D
3.51
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
3.51
Chi 0
7.56047
Chi 1
4.71521
Chi 2
4.16961
In Ch I
InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
Mol Wt
134.222
Pmi X
32.5837
Cas Id
1329-98-2
Energy
22.59
Sc 3 C
3
Sc 3 P
15
Smiles
c1(C([H])([H])[H])c([H])c([H])c([H])c([H])c1C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.70511
Chi 3 P
3.03413
Chi V 0
6.88675
Chi V 1
3.77072
Chi V 2
3.01128
C Count
10
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.99111
Mol Log P
3.118420000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.29
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
0
Iac Mean
0.97986
In Ch Ikey
WWRCMNKATXZARA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.8919510851.892
Suppress
0
Tcm Name
陈皮; 川芎
Admet Bbb
0.931
Chi V 3 C
0.51634
Chi V 3 P
1.81046
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
23.5168
Jurs Rasa
1
Jurs Rncg
0.12145
Jurs Rncs
4.22405
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
299.009
Jurs Tasa
299.009
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.0611
Shadow Xz
26.1404
Shadow Yz
22.7805
Shadow Nu
1.98513
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/1-methyl-2-(1-methylethyl)-benzene.mol2
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
7.32846
Kappa 2 Am
2.86948
Kappa 3 Am
1.60348
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
8.54
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.861
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
6.611
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.009
Jurs Dpsa 3
16.2054
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.50976
Jurs Fnsa 3
-0.0542
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
299.009
Jurs Pnsa 2
-152.422
Jurs Pnsa 3
-16.2055
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
89.4066
Jurs Wnsa 2
-45.5757
Jurs Wnsa 3
-4.84559
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae; CHUAN XIONG
Level1 Name
5.理气药(22-22); 8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.653
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
3.51
Admet Ext Ppb
1.70532
Drug Likeness
0.553
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
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
14
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.51015
Shadow Xyfrac
0.69461
Shadow Xzfrac
0.71353
Shadow Yzfrac
0.71291
Strain Energy
22.35
Es Count Ss Ch2
0
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
134.11
Molecular Sasa
326.509
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.52794
Shadow Ylength
7.43819
Shadow Zlength
4.2959
Level1 Name En
qi-regulating medicinal; blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=CC=C1C(C)C
Molecular Savol
282.775
Molecule Weight
134.24
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.712304
Admet Solubility
-3.854
Canonical Smiles
CC1=CC=CC=C1C(C)C
Herb Alias Names
O-CYMENE2-Isopropyltoluene527-84-41-Isopropyl-2-methylbenzeneo-IsopropyltolueneCYMENE, ORTHO1-methyl-2-propan-2-ylbenzene1-Methyl-2-isopropylbenzene1-Methyl-2-(1-methylethyl)benzene
Minimized Energy
0.24
Molecular Volume
136.51
Molecular Weight
134.218
Num Macro Chains
0
Molecular Formula
C10H14
Molecular Formula
C10H14
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.105
Admet Ext Hepatotoxic
-4.73458
Admet Unknown Alog P98
0
Molecular Surface Area
171.16
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
7.46138
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5626
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.53232
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.048168
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.968074