Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21596
- Core Entity Id
- 27190
- Source Entity Count
- 1
- Preferred Name
- Omd
- Name En
- Pubchem Id
- 5380224
- Smiles Canonical
- C1=CC(=C(C=C1O)CC(=O)O)O
- Molecular Formula
- C8H8O4
- Molecular Weight
- 168.1480
- Inchikey
- IGMNYECMUMZDDF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
- Isomeric Smiles
- C1=CC(=C(C=C1O)CC(=O)O)O
- Cas Id
- Ob Score
- 92.4400
- Mol Logp
- 0.7249
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5690
- Polar Surface Area
- 77.7600
- Molecular Volume
- 123.8200
- Alogp
- 1.0100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Omd
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Homogentisic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Homogentisic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homogentisic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
OMD
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Omd
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Omd
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Omd
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
homogentisic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2,5-Dihydroxyphenyl)acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2,5-Dihydroxyphenyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-DHPOP
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxy-.alpha.-toluic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxybenzeneacetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxyphenylacetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Dihydroxyphenylacetic acid polymer
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,5-dihydroxyphenyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,5-dihydroxyphenyl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,5-dihydroxyphenyl)acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,5-dihydroxyphenyl)ethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,6-DIHYDROXYPHENYL)ACETIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01506 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
451-13-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
451-13-8
Role
alias
Source
TCMBank
Preferred
No
Name
451-13-8
Role
alias
Source
HERB_v2
Preferred
No
Name
488-00-6
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7,8-Tetrahydro-3H-pyrrolizin-1-ylmethyl2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
53560_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
71694-00-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NTFS8
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-220865
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002960
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, (2,5-dihydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Alcapton
Role
alias
Source
TCMBank
Preferred
No
Name
Alcapton
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alcapton
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 2692860
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid, 2,5-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneacetic acid, 2,5-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzeneacetic acid, 2,5-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneacetic acid, 3,4-dihydroxy-, homopolymer
Role
alias
Source
TCMBank
Preferred
No
Name
C00544
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:44747
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-192-7
Role
alias
Source
TCMBank
Preferred
No
Name
H0751_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
HELEURINE
Role
alias
Source
TCMBank
Preferred
No
Name
Homogentisate acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homogentisate acid
Role
alias
Source
TCMBank
Preferred
No
Name
Homogentisate acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Homogentisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homogentisic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Homogentisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Homogentisinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Homogentisinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homogentisinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12
Role
alias
Source
TCMBank
Preferred
No
Name
NSC88940
Role
alias
Source
TCMBank
Preferred
No
Name
NSC89940
Role
alias
Source
TCMBank
Preferred
No
Name
ST5406743
Role
alias
Source
TCMBank
Preferred
No
Name
[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
himigentisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
homogentisate
Role
alias
Source
HERB_v2
Preferred
No
Name
homogentisate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Homogentisic Acid苦蔘Sophora flavescens(2,5-Dihydroxyphenyl)acetic acid2,5-DHPOP2,5-Dihydroxy-.alpha.-toluic acid2,5-Dihydroxybenzeneacetic acid2,5-Dihydroxyphenylacetic acid2,5-Dihydroxyphenylacetic acid polymer2-(2,5-dihydroxyphenyl)acetic acid2-(2,5-dihydroxyphenyl)ethanoic acid2-(3,6-DIHYDROXYPHENYL)ACETIC ACID4-10-00-01506 (Beilstein Handbook Reference)451-13-8488-00-65,6,7,8-Tetrahydro-3H-pyrrolizin-1-ylmethyl2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoate53560_FLUKA71694-00-3AC1NTFS8AIDS-220865AIDS002960Acetic acid, (2,5-dihydroxyphenyl)-AlcaptonBRN 2692860Benzeneacetic acid, 2,5-dihydroxy-Benzeneacetic acid, 3,4-dihydroxy-, homopolymerC00544CHEBI:44747EINECS 207-192-7H0751_SIGMAHELEURINEHomogentisate acidHomogentisinic acidInChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12NSC88940NSC89940ST5406743[(8S)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoatehimigentisic acidhomogentisate2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
71694-00-3
Herb
HBIN029392HBIN029495HBIN038091
Npass
NPC167345NPC258772
Tcmid
23597311149607
Tcmsp
MOL006597
Sym Map
SMIT01819SMIT02505SMIT08192
Tcm Id
3695
Pub Chem
5380224780
Tcmbank
TCMBANKIN046099TCMBANKIN058172
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.86929
Jy
3.00206
Bic
0.75551
Cic
0.5629
Phi
2.54404
Sic
0.84298
Log D
-0.452
Sc 0
12
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
1.01
Chi 0
9.13782
Chi 1
5.59222
Chi 2
5.28513
In Ch I
InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Mol Wt
168.148
Pmi X
36.627
Energy
25.58
Sc 3 C
4
Sc 3 P
17
Smiles
C1=CC(=C(C=C1O)CC(=O)O)Oc1([H])c(O[H])c([H])c(C([H])([H])C(=O)O[H])c(O[H])c1[H]
Zagreb
56
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
3.39881
Chi V 0
6.18904
Chi V 1
3.32008
Chi V 2
2.38353
C Count
8
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
3.11418
Mol Log P
0.7248999999999997
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.753
Chi 3 Ch
0
Dipole X
-2.45323
Dipole Y
-0.08119
Dipole Z
0.00229
Iac Mean
1.52192
In Ch Ikey
IGMNYECMUMZDDF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
92.4492.44001392.44001345
Suppress
01
Tcm Name
苦蔘
Admet Bbb
-1.104
Chi V 3 C
0.30569
Chi V 3 P
1.40475
Es Sum D O
10.239
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
1
Hbd Count
2
Iac Total
30.4386
Jurs Rasa
0.43571
Jurs Rncg
0.25609
Jurs Rncs
13.1163
Jurs Rpcg
0.55783
Jurs Rpcs
5.65877
Jurs Rpsa
0.56428
Jurs Sasa
311.53
Jurs Tasa
135.738
Jurs Tpsa
175.792
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
47.677
Shadow Xz
28.5778
Shadow Yz
16.6705
Shadow Nu
3.07102
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/homogentisic acid.mol2
Reference
2, 1521
Chi V 3 Ch
0
Dipole Mag
2.45457
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
26.445
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.86285
Kappa 2 Am
3.44455
Kappa 3 Am
2.40301
Num Hdonors
3
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
1
Es Count T N
0
Es Sum Aa Ch
3.775
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.043
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.046
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
-208.157
Jurs Dpsa 3
63.3142
Jurs Fnsa 1
0.83408
Jurs Fnsa 2
-1.17546
Jurs Fnsa 3
-0.18596
Jurs Fpsa 1
0.16591
Jurs Fpsa 2
0.07813
Jurs Fpsa 3
0.01727
Jurs Pnsa 1
259.843
Jurs Pnsa 2
-366.189
Jurs Pnsa 3
-57.9316
Jurs Ppsa 1
51.6866
Jurs Ppsa 3
5.38257
Jurs Wnsa 1
80.9489
Jurs Wnsa 2
-114.079
Jurs Wnsa 3
-18.0474
Jurs Wpsa 1
16.1019
Jurs Wpsa 3
1.67683
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
79.747
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
-0.292
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
4
Num H Donors
3
Admet Alog P98
1.01
Admet Ext Ppb
-5.56788
Drug Likeness
0.569
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
1
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
8
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
2.06297
Shadow Xyfrac
0.71462
Shadow Xzfrac
0.80293
Shadow Yzfrac
0.76736
Strain Energy
18.74
Es Count Ss Ch2
1
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
168.042
Molecular Sasa
326.711
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4548
Shadow Ylength
6.3814
Shadow Zlength
3.40433
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1O)CC(=O)O)O
Molecular Savol
290.297
Molecule Weight
168.16
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.27742
Admet Solubility
-0.616
Canonical Smiles
C1=CC(=C(C=C1O)CC(=O)O)O
Herb Alias Names
451-13-82,5-Dihydroxyphenylacetic acidAlcaptonHomogentisate acid2-(2,5-dihydroxyphenyl)acetic acidHomogentisinic acidhomogentisate(2,5-Dihydroxyphenyl)acetic acidBenzeneacetic acid, 2,5-dihydroxy-
Minimized Energy
6.84
Molecular Volume
123.82
Molecular Weight
168.147168.15 g/mol
Molecule Formula
C8H8O4
Num Macro Chains
0
Molecular Formula
C8H8O4
Molecular Formula
C8H8O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1819.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.848
Admet Ext Hepatotoxic
-2.68658
Admet Unknown Alog P98
0
Molecular Surface Area
168.26
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
4
Molecular Polar Surface Area
77.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
8.30044
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8287
Admet Ext Ppb Applicability#Mdpvalue
0.999914
Molecular Fractional Polar Surface Area
0.462
Admet Ext Hepatotoxic Applicability#Md
7.96532
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00425
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.895054