Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 1Reference: 6Target: 12Links: 32
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28758
- Core Entity Id
- 35152
- Source Entity Count
- 1
- Preferred Name
- O-thymol
- Name En
- Pubchem Id
- 10364
- Smiles Canonical
- CC1=C(C=C(C=C1)C(C)C)O
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- RECUKUPTGUEGMW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
- Isomeric Smiles
- CC1=C(C=C(C=C1)C(C)C)O
- Cas Id
- 499-75-2
- Ob Score
- 43.2810
- Mol Logp
- 2.8240
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6520
- Polar Surface Area
- 20.2300
- Molecular Volume
- 141.6500
- Alogp
- 3.2680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
O-Thymol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O-thymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
O-thymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-p-Cymenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-p-Cymenol
Role
alias
Source
HERB_v2
Preferred
No
Name
499-75-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
499-75-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyl-2-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Isopropyl-2-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Isopropyl-o-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Isopropyl-o-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
Antioxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antioxine
Role
alias
Source
HERB_v2
Preferred
No
Name
CARVACROL
Role
alias
Source
itcmdb_public
Preferred
No
Name
CARVACROL
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopropyl-o-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isopropyl-o-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
Isothymol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isothymol
Role
alias
Source
HERB_v2
Preferred
No
Name
Karvakrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Karvakrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carvacrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
carvacrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
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
茵陈; 青蒿; 当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb; Artemisia annua; Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
朝鲜大百里香*; 橘皮; 土香薷; 橘皮(陈皮); 麝香草; 石香薷; 樟木; 蒟酱叶; 哈达石荠苎; 五脉百里香; 金银花(忍冬); 金银花; 细辛; 青果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN DA BAI LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Korean Big Thyme*; Tangerine Pericarp ; Common Origanum; Tangerine Pericarp; Thyme; Chinese Orthodon; Camphortree; BeteI Pepper Leaf; Hada Mosla*; Fiveribbed Thyme; Japanese Honeysuckle; Siebold Wildginger; Chinese Angelica; Olive
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Phenol.2-methyl-5-(1-methylethyl)-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phenol.2-methyl-5-(1-methylethyl)-
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2-p-Cymenol499-75-25-Isopropyl-2-methylphenol5-Isopropyl-o-cresolAntioxineCARVACROLIsopropyl-o-cresolIsothymolKarvakrol胡荽Coriandrum sativum L.1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing茵陈; 青蒿; 当归Artemisia scopariaVirgate wormwood herb; Artemisia annua; Angelica sinensis4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal朝鲜大百里香*; 橘皮; 土香薷; 橘皮(陈皮); 麝香草; 石香薷; 樟木; 蒟酱叶; 哈达石荠苎; 五脉百里香; 金银花(忍冬); 金银花; 细辛; 青果CHAO XIAN DA BAI LI XIANGKorean Big Thyme*; Tangerine Pericarp ; Common Origanum; Tangerine Pericarp; Thyme; Chinese Orthodon; Camphortree; BeteI Pepper Leaf; Hada Mosla*; Fiveribbed Thyme; Japanese Honeysuckle; Siebold Wildginger; Chinese Angelica; OlivePhenol.2-methyl-5-(1-methylethyl)-
Cross References
Trusted external identifiers retained for this final record.
Cas
449-75-2499-75-2
Hit
C1218
Herb
HBIN038398HBIN005988HBIN006002HBIN006290HBIN019786HBIN039003HBIN039487HBIN039488
Npass
NPC312132
Tcmid
2413824653323140440
Tcmsp
MOL000259
Sym Map
SMIT01326SMIT02022SMIT02899SMIT18670
Tcm Id
14438181720038532857114439144401444117807178111781217813178141813197671976819769197791978021790217912180321804218052180621807218082195521956
Pub Chem
10364
Tcmbank
TCMBANKIN040221TCMBANKIN057602TCMBANKIN054727TCMBANKIN029484TCMBANKIN059724
Itcmdb Generated
ITX-INGREDIENT-371451CDB1F6ITX-INGREDIENT-2E78EF1BA074ITX-INGREDIENT-AEF0EBB4D326
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
3.02071
Jy
3.06173
Bic
0.7176
Cic
0.72727
Phi
2.29901
Sic
0.78977
Log D
3.267
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
3.268
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.77171
In Ch I
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
Mol Wt
150.221
Pmi X
30.541
Cas Id
499-75-2449-75-2
Energy
13.46
Sc 3 C
4
Sc 3 P
17
Smiles
c1([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c(C([H])([H])[H])c1O[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.9714
Chi 3 P
3.58154
Chi V 0
7.25661
Chi V 1
3.90501
Chi V 2
3.20062
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.824020000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.984
Chi 3 Ch
0
Dipole X
-0.10467
Dipole Y
0.39611
Dipole Z
-0.03074
Iac Mean
1.18296
In Ch Ikey
RECUKUPTGUEGMW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
43.28143.28127042
Suppress
0
Tcm Name
胡荽
Admet Bbb
0.527
Chi V 3 C
0.59378
Chi V 3 P
1.89985
Es Sum D O
0
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
0
Hbd Count
1
Iac Total
29.5741
Jurs Rasa
0.85794
Jurs Rncg
0.48478
Jurs Rncs
22.0239
Jurs Rpcg
1
Jurs Rpcs
7.72883
Jurs Rpsa
0.14205
Jurs Sasa
319.804
Jurs Tasa
274.374
Jurs Tpsa
45.43
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.2976
Shadow Xz
29.2935
Shadow Yz
19.3251
Shadow Nu
2.51411
Tcm Name2
Artemisia scoparia
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/carvacrol.mol2
Reference
1, 2, 4079, 5508
Chi V 3 Ch
0
Dipole Mag
0.41085
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
9.348
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.27823
Kappa 2 Am
3.05489
Kappa 3 Am
1.80773
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
5.837
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.526
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
6.132
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-304.346
Jurs Dpsa 3
29.9566
Jurs Fnsa 1
0.97583
Jurs Fnsa 2
-0.72587
Jurs Fnsa 3
-0.09188
Jurs Fpsa 1
0.02416
Jurs Fpsa 2
0.0018
Jurs Fpsa 3
0.0018
Jurs Pnsa 1
312.075
Jurs Pnsa 2
-232.133
Jurs Pnsa 3
-29.3808
Jurs Ppsa 1
7.72883
Jurs Ppsa 3
0.57576
Jurs Wnsa 1
99.8027
Jurs Wnsa 2
-74.237
Jurs Wnsa 3
-9.39611
Jurs Wpsa 1
2.47171
Jurs Wpsa 3
0.18413
Num Pi Bonds
0
Tcm Name En
Coriandrum sativum L.
Level1 Name
1.解表药(28-28)
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
0.487
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.268
Admet Ext Ppb
1.00183
Drug Likeness
0.652
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
1.59434
Shadow Xyfrac
0.71294
Shadow Xzfrac
0.744
Shadow Yzfrac
0.73235
Strain Energy
14.58
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
150.104
Molecular Sasa
336.144
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.94928
Shadow Ylength
6.66796
Shadow Zlength
3.95737
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C=C(C=C1)C(C)C)O
Molecular Savol
291.907
Molecule Weight
150.24
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.33588
Admet Solubility
-3.1
Canonical Smiles
CC1=C(C=C(C=C1)C(C)C)O
Herb Alias Names
CARVACROL5-Isopropyl-2-methylphenol499-75-2Isopropyl-o-cresolAntioxine2-p-Cymenol5-Isopropyl-o-cresolIsothymolKarvakrol
Minimized Energy
-1.12
Molecular Volume
141.65
Molecular Weight
150.218
Molecule Formula
C10H14O
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.593
Admet Ext Hepatotoxic
-1.27637
Admet Unknown Alog P98
0
Molecular Surface Area
182.49
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
0.155
Admet Ext Ppb Applicability#Md
8.51327
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.7998
Admet Ext Ppb Applicability#Mdpvalue
0.999706
Molecular Fractional Polar Surface Area
0.11
Admet Ext Hepatotoxic Applicability#Md
8.45191
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.726292