Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Reference: 4Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35248
- Core Entity Id
- 42363
- Source Entity Count
- 1
- Preferred Name
- Thymol
- Name En
- Pubchem Id
- 6989
- Smiles Canonical
- Cc1ccc(C(C)C)c(O)c1
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- MGSRCZKZVOBKFT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
- Isomeric Smiles
- CC1=CC(=C(C=C1)C(C)C)O
- Cas Id
- 89-83-8
- Ob Score
- 41.4740
- 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
- 139.2500
- Alogp
- 3.2680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thymol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
thymol
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
2-Isopropyl-5-methylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Isopropyl-5-methylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-p-cymene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-p-cymene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-p-Cymenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-p-Cymenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-(1-methylethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methyl-2-(1-methylethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-isopropylphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methyl-2-isopropylphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Isopropyl-m-cresol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Isopropyl-m-cresol
Role
alias
Source
HERB_v2
Preferred
No
Name
89-83-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
89-83-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Thyme camphor
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thyme camphor
Role
alias
Source
HERB_v2
Preferred
No
Name
Thymic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thymic acid
Role
alias
Source
HERB_v2
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
阿育魏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A YU WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ajowan
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
荠菜; 陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Capsella bursapastoris; Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27); 5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal; qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡荽Coriandrum sativum L.2-Isopropyl-5-methylphenol3-Hydroxy-p-cymene3-p-Cymenol5-Methyl-2-(1-methylethyl)phenol5-Methyl-2-isopropylphenol6-Isopropyl-m-cresol89-83-8Thyme camphorThymic acid1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing阿育魏A YU WEIAjowan荠菜; 陈皮Capsella bursapastoris; Pericarpium Citri Reticulatae4.利水渗湿药(27-27); 5.理气药(22-22)dampness-resolving medicinal; qi-regulating medicinal1.利水消肿药(11-11)water-draining and swelling-dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
89-83-8
Hit
C0447
Herb
HBIN046387HBIN046385HBIN049239
Npass
NPC259512
Tcmid
213443353034095
Tcmsp
MOL002042
Sym Map
SMIT00138
Tcm Id
487207942079524049240502405124052240532405424055240562405724058
Pub Chem
6989
Tcmbank
TCMBANKIN010068TCMBANKIN057427TCMBANKIN059836TCMBANKIN057088
Drug Bank
DB02513
Itcmdb Generated
ITX-INGREDIENT-4D0032DB5789ITX-INGREDIENT-1A8B6B0BF712ITX-INGREDIENT-A620160D6398
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
3.05971
Jy
3.10348
Bic
0.76535
Cic
0.54545
Phi
2.29901
Sic
0.84232
Log D
3.267
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients,QC ingredients
Alog P
3.268
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80337
In Ch I
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
Mol Wt
150.221
Pmi X
34.4286
Cas Id
89-83-8
Energy
17.69
Sc 3 C
4
Sc 3 P
17
Smiles
c1([H])c(O[H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c([H])c1C([H])([H])[H]
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.25661
Chi V 1
3.90501
Chi V 2
3.21697
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
0.24752
Dipole Y
0.14134
Dipole Z
0.03673
Iac Mean
1.18296
In Ch Ikey
MGSRCZKZVOBKFT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.47441.47438931
Suppress
0
Tcm Name
胡荽
Admet Bbb
0.527
Chi V 3 C
0.60322
Chi V 3 P
1.80794
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
0.87587
Jurs Rncg
0.48454
Jurs Rncs
19.1056
Jurs Rpcg
1
Jurs Rpcs
7.00426
Jurs Rpsa
0.12412
Jurs Sasa
317.668
Jurs Tasa
278.238
Jurs Tpsa
39.4298
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.4751
Shadow Xz
29.8726
Shadow Yz
21.2058
Shadow Nu
2.43515
Tcm Name2
A YU WEI
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/thymol.mol2
Reference
2,4,658;2, 4, 658, 4079, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
0.2874
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
9.461
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
5.805
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.544
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
6.123
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-303.659
Jurs Dpsa 3
27.859
Jurs Fnsa 1
0.97795
Jurs Fnsa 2
-0.72776
Jurs Fnsa 3
-0.08605
Jurs Fpsa 1
0.02204
Jurs Fpsa 2
0.00165
Jurs Fpsa 3
0.00165
Jurs Pnsa 1
310.664
Jurs Pnsa 2
-231.184
Jurs Pnsa 3
-27.3336
Jurs Ppsa 1
7.00426
Jurs Ppsa 3
0.52543
Jurs Wnsa 1
98.6879
Jurs Wnsa 2
-73.4397
Jurs Wnsa 3
-8.68302
Jurs Wpsa 1
2.22502
Jurs Wpsa 3
0.16691
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
0.398
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
2.21226
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
1.59762
Shadow Xyfrac
0.65076
Shadow Xzfrac
0.72268
Shadow Yzfrac
0.70785
Strain Energy
18.01
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
10.0329
Shadow Ylength
7.27134
Shadow Zlength
4.12
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=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
-2.13761
Admet Solubility
-3.095
Canonical Smiles
CC1=CC(=C(C=C1)C(C)C)O
Herb Alias Names
89-83-82-Isopropyl-5-methylphenolThyme camphor5-Methyl-2-isopropylphenol3-p-Cymenol6-Isopropyl-m-cresol5-Methyl-2-(1-methylethyl)phenolThymic acid3-Hydroxy-p-cymene
Minimized Energy
-0.32
Molecular Volume
139.25
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
-2.584
Admet Ext Hepatotoxic
-2.54438
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