Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15963
- Core Entity Id
- 20912
- Source Entity Count
- 1
- Preferred Name
- Cymol
- Name En
- Pubchem Id
- 7463
- Smiles Canonical
- CC1=CC=C(C=C1)C(C)C
- Molecular Formula
- C10H14
- Molecular Weight
- 134.2220
- Inchikey
- HFPZCAJZSCWRBC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
- Isomeric Smiles
- CC1=CC=C(C=C1)C(C)C
- Cas Id
- 4939-75-7
- Ob Score
- 27.2038
- 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
- 132.7400
- Alogp
- 3.5100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cymol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Isopropyl-4-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Isopropyl-4-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Isopropyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
99-87-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
99-87-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Camphogen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camphogen
Role
alias
Source
HERB_v2
Preferred
No
Name
Dolcymene
Role
alias
Source
HERB_v2
Preferred
No
Name
Dolcymene
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-CYMENE
Role
alias
Source
HERB_v2
Preferred
No
Name
P-CYMENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Para-cymene
Role
alias
Source
HERB_v2
Preferred
No
Name
Paracymene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Cymol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Cymol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Isopropyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Isopropyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-4-(1-Methylethyl)Benzene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-4-(1-methylethyl) benzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
P-Cymene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
p-cymene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香薷;胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Mosla chinensis;Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing 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
阔叶缬草;孔石莼;黄蒿;洋蓍草;北海当归;杏仁;荆芥;五色梅;连翘;木香;干姜;岗松;五脉百里香;生姜;大叶香薷;茵陈蒿;独活;藿香;五味子;宽叶羌活;杜松实;橘皮(陈皮);细辛;蜘蛛香;佩兰;冬凌草;东当归;土荆芥;尖紫苏叶;辽细辛;朝鲜大百里香*;厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUO YE XIE CAO;KONG SHI CHUN;HUANG HAO;YANG SHI CAO;BEI HAI DANG GUI;XING REN;JING JIE;WU SE MEI;LIAN QIAO;MU XIANG;GAN JIANG;GANG SONG;WU MAI BAI LI XIANG;SHENG JIANG;DA YE XIANG RU;YIN CHEN HAO;DU HUO;HUO XIANG;WU WEI ZI;KUAN YE QIANG HUO;DU SONG SHI;JU PI;XI XIN;ZHI ZHU XIANG;Occurs in many plants;PEI LAN;DONG LING CAO;DONG DANG GUI;TU JING JIE;JIAN ZI SU YE;LIAO XI XIN;CHAO XIAN DA BAI LI XIANG;HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadleaf Common Valeriana;Pertusate Ulva Frond;Virgate Wormwood;Common Yarrow;Northsea Angelica*;Apricot Seed;Fineleaf Schizonepeta;Common Lantana;Weeping Forsythia;Common Aucklandia (Costustoot);Common Ginger Dried Rhizome;Northern Pitch Pine;Fiveribbed Thyme;Fresh Common Ginger;Twoanther Mosla;Capillary Wormwood;Doubleteeth Pubescent Angelica;Wrinkled Gianthyssop;Chinese Magnoliavine;Forbes Notopterygium;Stiffleaf Juniper Fruit;Tangerine Pericarp;Siebold Wildginger;Jatamans Valeriana;Fortune Eupatorium;Blushred Rabdosia;Acutelobed Angelica;Mexican Tea;Acute Common Perilla Leaf;Manchurian Wildginger;Korean Big Thyme*;Officinal Magnolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cymene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草; 陈皮; 荠菜; 茵陈; 花椒; 当归; 香附; 川芎; 桂枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia; Zanthoxylum bungeanum; Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata; Pericarpium Citri Reticulatae; Capsella bursapastoris; Virgate wormwood herb; Pricklyash peel; Angelica sinensis; XIANH FU; CHUAN XIONG; Cinnamomum cassia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64); 5.理气药(22-22); 4.利水渗湿药(27-27); 17.温里药(11-13); 13.补虚药(60-62); 8.活血化瘀药(33-33); 1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal; qi-regulating medicinal; dampness-resolving medicinal; interior-warming medicinal; tonifying and replenishing medicinal; blood-activating and stasis-resolving medicinal; exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30); 1.利水消肿药(11-11); 3.补血药 (6-7); 1.活血止痛药(7-7); 1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal; water-draining and swelling-dispersing medicinal; blood-tonifying medicinal; blood-activating analgesic medicinal; wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
香橼; 乳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus medica L
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN; RU XIANG
Role
TCM_name_en
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 medicinalblood-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
p-isopropyltoluene;4-Isopropyltoluene;cymene;1-methyl-4-(1-methylethyl)benzene;Cymol;Para cymene;4-Cymol;p-cymene;Dolcymene
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-Isopropyl-4-methylbenzene4-Isopropyltoluene99-87-6CamphogenDolcymeneP-CYMENEPara-cymeneParacymenep-Cymolp-Isopropyltoluene1-Methyl-4-(1-Methylethyl)Benzene1-Methyl-4-(1-methylethyl) benzene花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal香薷;胡荽Mosla chinensis;Coriandrum sativum L.1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing阔叶缬草;孔石莼;黄蒿;洋蓍草;北海当归;杏仁;荆芥;五色梅;连翘;木香;干姜;岗松;五脉百里香;生姜;大叶香薷;茵陈蒿;独活;藿香;五味子;宽叶羌活;杜松实;橘皮(陈皮);细辛;蜘蛛香;佩兰;冬凌草;东当归;土荆芥;尖紫苏叶;辽细辛;朝鲜大百里香*;厚朴KUO YE XIE CAO;KONG SHI CHUN;HUANG HAO;YANG SHI CAO;BEI HAI DANG GUI;XING REN;JING JIE;WU SE MEI;LIAN QIAO;MU XIANG;GAN JIANG;GANG SONG;WU MAI BAI LI XIANG;SHENG JIANG;DA YE XIANG RU;YIN CHEN HAO;DU HUO;HUO XIANG;WU WEI ZI;KUAN YE QIANG HUO;DU SONG SHI;JU PI;XI XIN;ZHI ZHU XIANG;Occurs in many plants;PEI LAN;DONG LING CAO;DONG DANG GUI;TU JING JIE;JIAN ZI SU YE;LIAO XI XIN;CHAO XIAN DA BAI LI XIANG;HOU POBroadleaf Common Valeriana;Pertusate Ulva Frond;Virgate Wormwood;Common Yarrow;Northsea Angelica*;Apricot Seed;Fineleaf Schizonepeta;Common Lantana;Weeping Forsythia;Common Aucklandia (Costustoot);Common Ginger Dried Rhizome;Northern Pitch Pine;Fiveribbed Thyme;Fresh Common Ginger;Twoanther Mosla;Capillary Wormwood;Doubleteeth Pubescent Angelica;Wrinkled Gianthyssop;Chinese Magnoliavine;Forbes Notopterygium;Stiffleaf Juniper Fruit;Tangerine Pericarp;Siebold Wildginger;Jatamans Valeriana;Fortune Eupatorium;Blushred Rabdosia;Acutelobed Angelica;Mexican Tea;Acute Common Perilla Leaf;Manchurian Wildginger;Korean Big Thyme*;Officinal Magnoliacymene鱼腥草; 陈皮; 荠菜; 茵陈; 花椒; 当归; 香附; 川芎; 桂枝Artemisia scoparia; Zanthoxylum bungeanum; Zanthoxylum schinifoliumHouttuynia cordata; Pericarpium Citri Reticulatae; Capsella bursapastoris; Virgate wormwood herb; Pricklyash peel; Angelica sinensis; XIANH FU; CHUAN XIONG; Cinnamomum cassia2.清热药(64-64); 5.理气药(22-22); 4.利水渗湿药(27-27); 17.温里药(11-13); 13.补虚药(60-62); 8.活血化瘀药(33-33); 1.解表药(28-28)heat-clearing medicinal; qi-regulating medicinal; dampness-resolving medicinal; interior-warming medicinal; tonifying and replenishing medicinal; blood-activating and stasis-resolving medicinal; exterior-releasing medicinal3.清热解毒药(30-30); 1.利水消肿药(11-11); 3.补血药 (6-7); 1.活血止痛药(7-7); 1.发散风寒药(16-16)heat-clearing and detoxicating medicinal; water-draining and swelling-dispersing medicinal; blood-tonifying medicinal; blood-activating analgesic medicinal; wind-cold-dispersing香橼; 乳香Citrus medica LXIANG YUAN; RU XIANG5.理气药(22-22); 8.活血化瘀药(33-33)qi-regulating medicinalblood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinalp-isopropyltoluene;4-Isopropyltoluene;cymene;1-methyl-4-(1-methylethyl)benzene;Cymol;Para cymene;4-Cymol;p-cymene;Dolcymene
Cross References
Trusted external identifiers retained for this final record.
Cas
4939-75-799-87-6
Herb
HBIN022407HBIN002775HBIN010305HBIN010594HBIN022404HBIN024398HBIN038831HBIN039006HBIN040147
Npass
NPC88566
Tcmid
335873422034250353063538035820358473624136564387833883439607402394549
Tcmsp
MOL000117
Sym Map
SMIT01367SMIT02786SMIT20249
Tcm Id
2001475414761147621476315449154501545119212192131921422294
Pub Chem
7463
Tcmbank
TCMBANKIN035499TCMBANKIN054365TCMBANKIN054854TCMBANKIN055549TCMBANKIN057681TCMBANKIN059905
Etcm Ingredient
1-Methyl-4-(1-methylethyl) benzene
Itcmdb Generated
ITX-INGREDIENT-44CB162EFE6AITX-INGREDIENT-6D73F8BDA4D2ITX-INGREDIENT-7AF802E59961ITX-INGREDIENT-7802D166C409ITX-INGREDIENT-E041B505BCD0ITX-INGREDIENT-AA91FC2C58FEITX-INGREDIENT-4E7F76351929
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.32192
Jx
2.89376
Jy
2.89376
Bic
0.62747
Cic
1
Phi
2.10289
Sic
0.69896
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
4.69837
Chi 2
4.26396
In Ch I
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
Mol Wt
134.222
Pmi X
18.9701
Cas Id
4939-75-799-87-6
Energy
13.23
Sc 3 C
3
Sc 3 P
14
Smiles
c1(C([H])([H])[H])c([H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c1[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
3.00332
Chi V 0
6.88675
Chi V 1
3.76474
Chi V 2
3.06538
C Count
10
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
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
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.97986
In Ch Ikey
HFPZCAJZSCWRBC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
27.2038267327.204
Suppress
0
Tcm Name
花椒
Admet Bbb
0.931
Chi V 3 C
0.55156
Chi V 3 P
1.74401
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
0.1156
Jurs Rncs
3.32253
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
300.7
Jurs Tasa
300.7
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
43.9355
Shadow Xz
28.8076
Shadow Yz
17.9064
Shadow Nu
2.49195
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/1-Methyl-4-(1-methylethyl) benzene.mol2
Reference
2, 658, 660, 4079, 5501
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
1.85524
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
8.712
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.759
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
6.541
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.7
Jurs Dpsa 3
15.9243
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.5103
Jurs Fnsa 3
-0.05296
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
300.7
Jurs Pnsa 2
-153.446
Jurs Pnsa 3
-15.9243
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
90.4206
Jurs Wnsa 2
-46.1411
Jurs Wnsa 3
-4.78844
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
Level2 Name
1.发散风寒药(16-16)
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
1.9355
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
1.51915
Shadow Xyfrac
0.74666
Shadow Xzfrac
0.742
Shadow Yzfrac
0.75833
Strain Energy
14.13
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
9.83608
Shadow Ylength
5.98227
Shadow Zlength
3.94712
Level1 Name En
interior-warming medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=C(C=C1)C(C)C
Molecular Savol
282.775
Molecule Weight
134.24
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.9649
Admet Solubility
-3.851
Canonical Smiles
CC1=CC=C(C=C1)C(C)C
Herb Alias Names
P-CYMENE4-Isopropyltoluene99-87-6p-IsopropyltolueneDolcymenePara-cymenep-CymolParacymene1-Isopropyl-4-methylbenzeneCamphogen
Minimized Energy
-0.9
Molecular Weight
134.110
Molecular Volume
132.74
Molecular Weight
134.218
Molecule Formula
C10H14
Num Macro Chains
0
Molecular Formula
C10H14
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
-3.096
Admet Ext Hepatotoxic
-3.1878
Admet Unknown Alog P98
0
Molecular Surface Area
171.2
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
7.08527
Fda Maximum Daily Dose (Fdamdd)
0.048
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4574
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.93092
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.057443
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.996716
Quantitative Estimate Of Drug Likeness（Qed）
0.553