Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10218
- Core Entity Id
- 14519
- Source Entity Count
- 1
- Preferred Name
- P-cymen-8-ol
- Name En
- Pubchem Id
- 14529
- Smiles Canonical
- Cc1ccc(C(C)(C)O)cc1
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- XLPDVYGDNRIQFV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
- Isomeric Smiles
- CC1=CC=C(C=C1)C(C)(C)O
- Cas Id
- 1197-01-9
- Ob Score
- 32.2649
- Mol Logp
- 2.2224
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6500
- Polar Surface Area
- 20.2300
- Molecular Volume
- 136.5100
- Alogp
- 2.2940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha,alpha,4-trimethyl-benzenemethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha,alpha,4-trimethyl-benzenemethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-alpha,4-trimethyl-benzyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-alpha,4-trimethyl-benzyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
P-Cymen-8-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-cymen-8-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-cymen-8-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-alpha,4-trimethyl-benzyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
p-cymen-8-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡荽;香橼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1197-01-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1197-01-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Methylphenyl)-2-propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Methylphenyl)-2-propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-methylphenyl)propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-methylphenyl)propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-p-Tolyl-2-propanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-p-Tolyl-2-propanol
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-p-cymene
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-p-cymene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenemethanol, alpha,alpha,4-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenemethanol, alpha,alpha,4-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cymen-8-ol, p-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cymen-8-ol, p-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl-p-tolyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl-p-tolyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3242
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3242
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Cymen-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Cymen-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28);5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal;qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
p-cymen-alpha-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Alpha,alpha,4-trimethyl-benzenemethanolAlpha-alpha,4-trimethyl-benzyl alcohol胡荽;香橼花椒Zanthoxylum schinifoliumCoriandrum sativum L.Pricklyash peel1197-01-92-(4-Methylphenyl)-2-propanol2-(4-methylphenyl)propan-2-ol2-p-Tolyl-2-propanol8-Hydroxy-p-cymeneBenzenemethanol, alpha,alpha,4-trimethyl-Cymen-8-ol, p-Dimethyl-p-tolyl carbinolFEMA No. 32421.解表药(28-28);5.理气药(22-22)17.温里药(11-13)exterior-releasing medicinal;qi-regulating medicinalinterior-warming medicinal1.发散风寒药(16-16)wind-cold-dispersingp-cymen-alpha-ol
Cross References
Trusted external identifiers retained for this final record.
Cas
1197-01-9
Herb
HBIN015340HBIN015341HBIN015342HBIN039004HBIN004477HBIN039005
Npass
NPC168855
Tcmid
36024362094130041386
Tcmsp
MOL002138
Sym Map
SMIT04439
Tcm Id
20026973
Pub Chem
14529
Tcmbank
TCMBANKIN013368TCMBANKIN050520TCMBANKIN053892TCMBANKIN059904
Itcmdb Generated
ITX-INGREDIENT-45259DB75AF6ITX-INGREDIENT-6B974CB81FB8
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.00488
Jx
2.96464
Jy
3.00324
Bic
0.52658
Cic
1.45454
Phi
2.00609
Sic
0.57954
Log D
2.294
Sc 0
11
Sc 1
11
Sc 2
16
Type
Other ingredients
Alog P
2.294
Chi 0
8.48312
Chi 1
4.99901
Chi 2
5.32282
In Ch I
InChI=1S/C10H14O/c1-8-4-6-9(7-5-8)10(2,3)11/h4-7,11H,1-3H3
Mol Wt
150.221
Pmi X
24.873224.8733
Energy
1414.05
Sc 3 C
6
Sc 3 P
16
Smiles
C([H])([H])([H])c1c([H])c([H])c(C(O[H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H]c1([H])c(C(O[H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c(C([H])([H])[H])c1[H]
Zagreb
54
37 Flag
37
Chi 3 C
1.79903
Chi 3 P
3.2406
Chi V 0
7.25661
Chi V 1
3.79497
Chi V 2
3.42504
C Count
10
Kappa 1
9.0909
Kappa 2
3.16406
Kappa 3
2.5
Mol Log P
2.22242
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.97
Chi 3 Ch
0
Dipole X
-0.859120.46131
Dipole Y
-0.704750.06321
Dipole Z
-0.510130.47252
Iac Mean
1.18296
In Ch Ikey
XLPDVYGDNRIQFV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.2648759732.265
Suppress
0
Tcm Name
胡荽;香橼花椒
Admet Bbb
0.226
Chi V 3 C
0.94721
Chi V 3 P
1.75801
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842
E Adj Mag
160
Hba Count
0
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.871560.87324
Jurs Rncg
0.48981
Jurs Rncs
19.628119.943
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.126750.12843
Jurs Sasa
316.137317.022
Jurs Tasa
276.064276.306
Jurs Tpsa
40.072740.7155
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.396943.6236
Shadow Xz
32.906833.1524
Shadow Yz
21.855921.9795
Shadow Nu
1.792721.80893
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/p-cymene-8-ol.mol2/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/p-cymen-8-ol.mol2
Chi V 3 Ch
0
Dipole Mag
0.982520.98473
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
9.579
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.27823
Kappa 2 Am
2.66566
Kappa 3 Am
2.05375
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
7.921
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.181
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
5.614
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-316.137-317.022
Jurs Dpsa 3
27.497227.7089
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.78744
Jurs Fnsa 3
-0.08698-0.08741
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
316.137317.022
Jurs Pnsa 2
-248.938-249.634
Jurs Pnsa 3
-27.4972-27.7089
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
100.50399.9427
Jurs Wnsa 2
-78.6984-79.1394
Jurs Wnsa 3
-8.6929-8.78431
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Coriandrum sativum L.Pricklyash peel
Level1 Name
1.解表药(28-28);5.理气药(22-22)17.温里药(11-13)
Level2 Name
1.发散风寒药(16-16)
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.715
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.294
Admet Ext Ppb
0.770615
Drug Likeness
0.65
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
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.620551.62057
Shadow Xyfrac
0.744560.74761
Shadow Xzfrac
0.625850.62755
Shadow Yzfrac
0.6750.67861
Strain Energy
14.2514.3
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
329.491
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.731739.75256
Shadow Ylength
5.964696.00756
Shadow Zlength
5.391345.42845
Level1 Name En
exterior-releasing medicinal;qi-regulating medicinalinterior-warming medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1=CC=C(C=C1)C(C)(C)O
Molecular Savol
285.947
Molecule Weight
150.24
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.37977
Admet Solubility
-2.284
Canonical Smiles
CC1=CC=C(C=C1)C(C)(C)O
Herb Alias Names
2-(4-methylphenyl)propan-2-ol1197-01-9p-Cymen-8-ol8-Hydroxy-p-cymeneDimethyl-p-tolyl carbinol2-(4-Methylphenyl)-2-propanolCymen-8-ol, p-2-p-Tolyl-2-propanolBenzenemethanol, alpha,alpha,4-trimethyl-FEMA No. 3242
Minimized Energy
-0.25
Molecular Volume
136.51140.28
Molecular Weight
150.218150.22
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.659
Admet Ext Hepatotoxic
-5.80079
Admet Unknown Alog P98
0
Molecular Surface Area
188.28
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
0.158
Admet Ext Ppb Applicability#Md
7.84151
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1978
Admet Ext Ppb Applicability#Mdpvalue
0.999996
Molecular Fractional Polar Surface Area
0.107
Admet Ext Hepatotoxic Applicability#Md
7.8703
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001915
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.916792