Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 6Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31183
- Core Entity Id
- 37846
- Source Entity Count
- 1
- Preferred Name
- Pyrolin
- Name En
- Pubchem Id
- 7253
- Smiles Canonical
- Cc1cc(O)ccc1O
- Molecular Formula
- C7H8O2
- Molecular Weight
- 124.1390
- Inchikey
- CNHDIAIOKMXOLK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3
- Isomeric Smiles
- CC1=C(C=CC(=C1)O)O
- Cas Id
- 95-71-6
- Ob Score
- 54.6877
- Mol Logp
- 1.4062
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5130
- Polar Surface Area
- 40.4600
- Molecular Volume
- 99.4600
- Alogp
- 1.8320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyrolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pyrolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pyrolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pyrolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
圆叶鹿蹄草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE LU TI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European PyroIa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxytoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxytoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylbenzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylbenzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
95-71-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
95-71-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toluhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toluquinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Toluquinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tolylhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tolylhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Toluhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Toluhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Toluquinol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Toluquinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dihydrox+J2:AB2ytoluene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鹿衔草; 普通鹿蹄草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU XIAN CAO; PU TONG LU TI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese PyroIa; Common PyroIa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
圆叶鹿蹄草YUAN YE LU TI CAOEuropean PyroIa2,5-Dihydroxytoluene2-Methylhydroquinone2-methylbenzene-1,4-diol95-71-6MethylhydroquinoneToluhydroquinoneToluquinolTolylhydroquinonep-Toluhydroquinonep-Toluquinol2,5-Dihydrox+J2:AB2ytoluene鹿衔草; 普通鹿蹄草LU XIAN CAO; PU TONG LU TI CAOChinese PyroIa; Common PyroIa
Cross References
Trusted external identifiers retained for this final record.
Cas
135648-79-295-71-6
Herb
HBIN041407HBIN004638
Npass
NPC29373
Tcmid
1825625871
Tcmsp
MOL000560
Sym Map
SMIT01589SMIT03126
Tcm Id
144423747
Pub Chem
7253
Tcmbank
TCMBANKIN057047TCMBANKIN059736TCMBANKIN055759
Itcmdb Generated
ITX-INGREDIENT-3BE13F31C455ITX-INGREDIENT-8292C96C050D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.19715
Jx
3.09888
Jy
3.19541
Bic
0.61288
Cic
0.97276
Phi
1.50936
Sic
0.69312
Log D
1.831
Sc 0
9
Sc 1
9
Sc 2
12
Alog P
1.832
Chi 0
6.85337
Chi 1
4.19837
Chi 2
3.87279
In Ch I
InChI=1S/C7H8O2/c1-5-4-6(8)2-3-7(5)9/h2-4,8-9H,1H3
Mol Wt
124.139
Pmi X
21.5689
Cas Id
95-71-6
Energy
13.74
Sc 3 C
3
Sc 3 P
13
Smiles
c1(O[H])c(C([H])([H])[H])c([H])c(O[H])c([H])c1[H]
Zagreb
42
Chi 3 C
0.76007
Chi 3 P
2.86036
Chi V 0
5.12647
Chi V 1
2.68524
Chi V 2
1.97078
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.70414
Mol Log P
1.40622
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
34.487
Chi 3 Ch
0
Dipole X
-0.03642
Dipole Y
0.09556
Dipole Z
-1e-05
Iac Mean
1.40208
In Ch Ikey
CNHDIAIOKMXOLK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.68774299
Suppress
1
Tcm Name
圆叶鹿蹄草
Admet Bbb
-0.247
Chi V 3 C
0.28342
Chi V 3 P
1.18037
Es Sum D O
0
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
0
Hbd Count
2
Iac Total
23.8354
Jurs Rasa
0.63336
Jurs Rncg
0.41851
Jurs Rncs
21.9728
Jurs Rpcg
0.50906
Jurs Rpcs
3.81149
Jurs Rpsa
0.36663
Jurs Sasa
267.697
Jurs Tasa
169.551
Jurs Tpsa
98.1459
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
37.2478
Shadow Xz
22.6138
Shadow Yz
18.4944
Shadow Nu
2.50668
Tcm Name2
YUAN YE LU TI CAO
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/7171.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
0.10226
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
17.758
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.26285
Kappa 2 Am
2.16902
Kappa 3 Am
1.27993
Num Hdonors
2
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
4.418
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.091
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
1.731
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-238.231
Jurs Dpsa 3
41.3549
Jurs Fnsa 1
0.94496
Jurs Fnsa 2
-0.81483
Jurs Fnsa 3
-0.15047
Jurs Fpsa 1
0.05503
Jurs Fpsa 2
0.00804
Jurs Fpsa 3
0.00402
Jurs Pnsa 1
252.964
Jurs Pnsa 2
-218.125
Jurs Pnsa 3
-40.2779
Jurs Ppsa 1
14.7331
Jurs Ppsa 3
1.07694
Jurs Wnsa 1
67.7178
Jurs Wnsa 2
-58.3916
Jurs Wnsa 3
-10.7823
Jurs Wpsa 1
3.94401
Jurs Wpsa 3
0.28829
Num Pi Bonds
0
Tcm Name En
European PyroIa
Admet Psa 2 D
41.631
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
2
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
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
1.832
Admet Ext Ppb
-3.86624
Drug Likeness
0.513
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
1
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.43899
Shadow Xyfrac
0.63255
Shadow Xzfrac
0.78036
Shadow Yzfrac
0.7873
Strain Energy
14.49
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
124.052
Molecular Sasa
286.417
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.52292
Shadow Ylength
6.90894
Shadow Zlength
3.40007
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C=CC(=C1)O)O
Molecular Savol
252.566
Molecule Weight
124.13|124.15
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.02671
Admet Solubility
-1.303
Canonical Smiles
CC1=C(C=CC(=C1)O)O
Herb Alias Names
Methylhydroquinone95-71-62-Methylhydroquinone2-methylbenzene-1,4-diol2,5-DihydroxytolueneToluhydroquinonep-ToluhydroquinoneToluquinolp-ToluquinolTolylhydroquinone
Minimized Energy
-0.75
Molecular Volume
99.46
Molecular Weight
124.137
Molecule Formula
C7H7O2
Num Macro Chains
0
Molecular Formula
C7H8O2
Molecular Formula
C7H8O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1589.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.96
Admet Ext Hepatotoxic
-0.983942
Admet Unknown Alog P98
0
Molecular Surface Area
135.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.306
Admet Ext Ppb Applicability#Md
8.50321
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.529
Admet Ext Ppb Applicability#Mdpvalue
0.999722
Molecular Fractional Polar Surface Area
0.297
Admet Ext Hepatotoxic Applicability#Md
7.89458
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007908
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.911576