Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31123
- Core Entity Id
- 37779
- Source Entity Count
- 1
- Preferred Name
- Pyg
- Name En
- Pubchem Id
- 1057
- Smiles Canonical
- C1=CC(=C(C(=C1)O)O)O
- Molecular Formula
- C6H6O3
- Molecular Weight
- 126.1110
- Inchikey
- WQGWDDDVZFFDIG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)O)O
- Cas Id
- 87-66-1
- Ob Score
- 22.9779
- Mol Logp
- 0.8034
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4500
- Polar Surface Area
- 60.6900
- Molecular Volume
- 93.6300
- Alogp
- 1.1030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pyg
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pyg
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyg
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,3-benzenetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-benzenetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3-trihydroxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-trihydroxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
87-66-1
Role
alias
Source
HERB_v2
Preferred
No
Name
87-66-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fouramine Brown AP
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fouramine Brown AP
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyro
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyro
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzene-1,2,3-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene-1,2,3-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
fourrine 85
Role
alias
Source
HERB_v2
Preferred
No
Name
fourrine 85
Role
alias
Source
itcmdb_public
Preferred
No
Name
fourrine PG
Role
alias
Source
HERB_v2
Preferred
No
Name
fourrine PG
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrogallic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
pyrogallic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrogallol
Role
alias
Source
HERB_v2
Preferred
No
Name
pyrogallol
Role
alias
Source
itcmdb_public
Preferred
No
Name
草果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Amomum tsao-ko Crevost
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
Pyrogallol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eucommia ulmoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
龙眼睛;蔷薇;码是大黄;马氏大黄;长角豆;蒙自草胡椒;剪影悬钩子;坚硬悬钩子;香草水杨梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG YAN JING;Rosa sp;MA SHI DA HUANG;CHANG JIAO DOU;MENG ZI CAO HU JIAO;JIAN YING XUAN GOU ZI;XIANG CAO SHUI YANG MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Reticulate Leafflower*;Maximowicz Rhubarb*;Carob;Mengzi Peperomia*;Rigid Blackberry*;Herb Bennet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,2,3-Benzenetriol
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-Trihydroxybenzen
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-Trihydroxybenzen [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
1,2,3-Trihydroxybenzene
Role
alias
Source
TCMBank
Preferred
No
Name
16040_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]
Role
alias
Source
TCMBank
Preferred
No
Name
254002_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
4-06-00-07327 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
83135_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AB-131/40221933
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00709
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-002956
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS082397
Role
alias
Source
TCMBank
Preferred
No
Name
BENZENE-1,2,3-TRIOL
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0907431
Role
alias
Source
TCMBank
Preferred
No
Name
Benzene, 1,2,3-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 76515
Role
alias
Source
TCMBank
Preferred
No
Name
C01108
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 1940
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16164
Role
alias
Source
TCMBank
Preferred
No
Name
CI Oxidation Base 32
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-762-9
Role
alias
Source
TCMBank
Preferred
No
Name
Fourrine 85
Role
alias
Source
TCMBank
Preferred
No
Name
Fourrine PG
Role
alias
Source
TCMBank
Preferred
No
Name
GMN
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic phenol
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 794
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066376
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091507-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC5035
Role
alias
Source
TCMBank
Preferred
No
Name
P0381_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
PYG
Role
alias
Source
TCMBank
Preferred
No
Name
PYROP
Role
alias
Source
TCMBank
Preferred
No
Name
Piral
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogallic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogallol polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Pyrogallol solution
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000471842
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QR BQ CQ
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00330141
Role
alias
Source
TCMBank
Preferred
No
Name
c0025
Role
alias
Source
TCMBank
Preferred
No
Name
fouramine base ap
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3-benzenetriol1,2,3-trihydroxybenzene87-66-1Fouramine Brown APPyrobenzene-1,2,3-triolfourrine 85fourrine PGpyrogallic acidpyrogallol草果Amomum tsao-ko Crevost16.化湿药(9-9)dampness-resolving medicinal杜仲Eucommia ulmoides13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal龙眼睛;蔷薇;码是大黄;马氏大黄;长角豆;蒙自草胡椒;剪影悬钩子;坚硬悬钩子;香草水杨梅LONG YAN JING;Rosa sp;MA SHI DA HUANG;CHANG JIAO DOU;MENG ZI CAO HU JIAO;JIAN YING XUAN GOU ZI;XIANG CAO SHUI YANG MEIReticulate Leafflower*;Maximowicz Rhubarb*;Carob;Mengzi Peperomia*;Rigid Blackberry*;Herb Bennet1,2,3-Trihydroxybenzen1,2,3-Trihydroxybenzen [Czech]16040_RIEDEL2,2',2"-[1,2,3-BENZENE-TRIYLTRIS(OXY)]TRIS[N,N,N-TRIETHYLETHANAMINIUM]254002_SIAL4-06-00-07327 (Beilstein Handbook Reference)83135_FLUKAAB-131/40221933AI3-00709AIDS-002956AIDS082397BRN 0907431Benzene, 1,2,3-trihydroxy-C.I. 76515C01108CCRIS 1940CHEBI:16164CI Oxidation Base 32EINECS 201-762-9GMNGallic phenolHSDB 794InChI=1/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9MLS001066376NCGC00091507-01NSC5035P0381_SIGMAPYROPPiralPyrogallol polymerPyrogallol solutionSMR000471842WLN: QR BQ CQZINC00330141c0025fouramine base ap
Cross References
Trusted external identifiers retained for this final record.
Cas
87-66-1
Hit
C0349
Herb
HBIN041339HBIN027041HBIN041396HBIN041398
Npass
NPC280254
Tcmid
182513593736191
Tcmsp
MOL000106
Sym Map
SMIT02776SMIT26359
Tcm Id
134721347323745
Pub Chem
1057
Tcmbank
TCMBANKIN010770TCMBANKIN028450TCMBANKIN053962TCMBANKIN058109
Drug Bank
DB00119
Itcmdb Generated
ITX-INGREDIENT-D09373132285ITX-INGREDIENT-3C0C7E082F82ITX-INGREDIENT-7D290EEB27CCITX-INGREDIENT-A83DEE91A63B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.19715
Jx
3.12871
Jy
3.28667
Bic
0.61288
Cic
0.97276
Phi
1.48272
Sic
0.69312
Log D
1.087
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
1.103
Chi 0
6.85337
Chi 1
4.21521
Chi 2
3.74458
In Ch I
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Mol Wt
126.1109999999999
Pmi X
32.2649
Cas Id
87-66-1
Energy
14.33
Sc 3 C
3
Sc 3 P
14
Smiles
c1([H])c([H])c([H])c(O[H])c(O[H])c1O[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.66385
Chi 3 P
3.11406
Chi V 0
4.57369
Chi V 1
2.41483
Chi V 2
1.64487
C Count
6
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.46938
Mol Log P
0.8034000000000001
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
31.14
Chi 3 Ch
0
Dipole X
0.76952
Dipole Y
-1.33168
Dipole Z
-0.00067
Iac Mean
1.52192
In Ch Ikey
WQGWDDDVZFFDIG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.9778822722.978
Suppress
0
Tcm Name
草果
Admet Bbb
-0.801
Chi V 3 C
0.185
Chi V 3 P
0.99342
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
3
Iac Total
22.8289
Jurs Rasa
0.46249
Jurs Rncg
0.30153
Jurs Rncs
14.3447
Jurs Rpcg
0.38797
Jurs Rpcs
2.90488
Jurs Rpsa
0.5375
Jurs Sasa
259.543
Jurs Tasa
120.039
Jurs Tpsa
139.504
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.3092
Shadow Xz
20.7271
Shadow Yz
19.425
Shadow Nu
2.31349
Tcm Name2
LONG YAN JING;Rosa sp;MA SHI DA HUANG;CHANG JIAO DOU;MENG ZI CAO HU JIAO;JIAN YING XUAN GOU ZI;XIANG CAO SHUI YANG MEI
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/16.化湿药(9-9)/草果/Structure/pyrogallic acid.mol2
Reference
658, 4733
Chi V 3 Ch
0
Dipole Mag
1.53802
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
26.086
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.22345
Kappa 2 Am
2.14423
Kappa 3 Am
1.0761
Num Hdonors
3
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
4.008
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.095
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-217.034
Jurs Dpsa 3
56.1434
Jurs Fnsa 1
0.9181
Jurs Fnsa 2
-1.09035
Jurs Fnsa 3
-0.207
Jurs Fpsa 1
0.08189
Jurs Fpsa 2
0.02783
Jurs Fpsa 3
0.00932
Jurs Pnsa 1
238.289
Jurs Pnsa 2
-282.991
Jurs Pnsa 3
-53.7242
Jurs Ppsa 1
21.2543
Jurs Ppsa 3
2.41921
Jurs Wnsa 1
61.8461
Jurs Wnsa 2
-73.4483
Jurs Wnsa 3
-13.9437
Jurs Wpsa 1
5.5164
Jurs Wpsa 3
0.62789
Num Pi Bonds
0
Tcm Name En
Amomum tsao-ko Crevost
Level1 Name
16.化湿药(9-9)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
62.446
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
3
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
3
Num H Donors
3
Admet Alog P98
1.104
Admet Ext Ppb
-5.13614
Drug Likeness
0.45
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
0
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
3
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.48822
Shadow Xyfrac
0.62368
Shadow Xzfrac
0.775
Shadow Yzfrac
0.77192
Strain Energy
14.97
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
126.032
Molecular Sasa
276.557
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.86597
Shadow Ylength
7.40114
Shadow Zlength
3.40004
Level1 Name En
dampness-resolving medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C(=C1)O)O)O
Molecular Savol
245.786
Molecule Weight
126.12
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.98353
Admet Solubility
-0.394
Canonical Smiles
C1=CC(=C(C(=C1)O)O)O
Herb Alias Names
pyrogallolbenzene-1,2,3-triol87-66-11,2,3-trihydroxybenzenepyrogallic acid1,2,3-benzenetriolfourrine PGFouramine Brown APfourrine 85Pyro
Minimized Energy
-0.64
Molecular Volume
93.63
Molecular Weight
126.11
Num Macro Chains
0
Molecular Formula
C6H6O3
Molecular Formula
C6H6O3
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
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.135
Admet Ext Hepatotoxic
-0.923928
Admet Unknown Alog P98
0
Molecular Surface Area
125.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.445
Admet Ext Ppb Applicability#Md
9.37386
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8072
Admet Ext Ppb Applicability#Mdpvalue
0.98551
Molecular Fractional Polar Surface Area
0.482
Admet Ext Hepatotoxic Applicability#Md
8.05705
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000479
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.870601