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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16290
- Core Entity Id
- 21277
- Source Entity Count
- 1
- Preferred Name
- Dbh
- Name En
- Pubchem Id
- 19
- Smiles Canonical
- C1=CC(=C(C(=C1)O)O)C(=O)O
- Molecular Formula
- C7H6O4
- Molecular Weight
- 154.1210
- Inchikey
- GLDQAMYCGOIJDV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)O)C(=O)O
- Cas Id
- 303-38-8
- Ob Score
- 28.5535
- Mol Logp
- 0.7960
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5220
- Polar Surface Area
- 77.7600
- Molecular Volume
- 109.0700
- Alogp
- 0.9750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dbh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dbh
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dbh
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydroxybenzoicacid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyrocatechuic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pyrocatechuic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxysalicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxysalicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
303-38-8
Role
alias
Source
HERB_v2
Preferred
No
Name
303-38-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,3-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 2,3-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
DHBA
Role
alias
Source
itcmdb_public
Preferred
No
Name
DHBA
Role
alias
Source
HERB_v2
Preferred
No
Name
DOBK
Role
alias
Source
itcmdb_public
Preferred
No
Name
DOBK
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrocatechuic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrocatechuic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
o-Pyrocatechuic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
o-Pyrocatechuic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
白花映山红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA YING SHAN HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Snow Azalea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
o-pyrocatechuicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-Dihydroxybenzoic acid2,3-Dihydroxybenzoicacid2-Pyrocatechuic acid3-Hydroxysalicylic acid303-38-8Benzoic acid, 2,3-dihydroxy-DHBADOBKPyrocatechuic acido-Pyrocatechuic acid白花映山红BAI HUA YING SHAN HONGSnow Azaleao-pyrocatechuicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
303-38-8
Herb
HBIN022812HBIN038227
Npass
NPC260837
Tcmid
1824931867
Tcmsp
MOL012790
Sym Map
SMIT13521
Pub Chem
19
Tcmbank
TCMBANKIN057046TCMBANKIN058107
Itcmdb Generated
ITX-INGREDIENT-6DBF866B466B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
3.14732
Jy
3.31475
Bic
0.72829
Cic
0.61408
Phi
1.99841
Sic
0.82249
Log D
-0.539
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
0.975
Chi 0
8.43072
Chi 1
5.12589
Chi 2
4.67517
In Ch I
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
Mol Wt
154.121
Pmi X
40.0794
Cas Id
303-38-8
Energy
15.54
Sc 3 C
4
Sc 3 P
18
Smiles
c1([H])c([H])c([H])c(C(=O)O[H])c(O[H])c1O[H]
Zagreb
52
Chi 3 C
0.89756
Chi 3 P
3.62614
Chi V 0
5.48193
Chi V 1
2.86896
Chi V 2
1.97845
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
1.9753
Mol Log P
0.7959999999999998
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
36.204
Chi 3 Ch
0
Dipole X
-0.89809
Dipole Y
-3.0397
Dipole Z
-0.00052
Iac Mean
1.54856
In Ch Ikey
GLDQAMYCGOIJDV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
28.5535427128.554
Suppress
0
Tcm Name
白花映山红
Admet Bbb
-1.114
Chi V 3 C
0.23826
Chi V 3 P
1.24513
Es Sum D O
10.302
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
2
Iac Total
26.3256
Jurs Rasa
0.38684
Jurs Rncg
0.24903
Jurs Rncs
11.8473
Jurs Rpcg
0.49704
Jurs Rpcs
5.04208
Jurs Rpsa
0.61315
Jurs Sasa
288.449
Jurs Tasa
111.585
Jurs Tpsa
176.864
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.0467
Shadow Xz
23.2912
Shadow Yz
19.3076
Shadow Nu
2.55713
Tcm Name2
BAI HUA YING SHAN HONG
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/7167.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.16958
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
26.191
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.87235
Kappa 2 Am
2.79237
Kappa 3 Am
1.42925
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
3.761
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.324
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.266
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
-229.033
Jurs Dpsa 3
63.2055
Jurs Fnsa 1
0.897
Jurs Fnsa 2
-1.29015
Jurs Fnsa 3
-0.20202
Jurs Fpsa 1
0.10299
Jurs Fpsa 2
0.06066
Jurs Fpsa 3
0.0171
Jurs Pnsa 1
258.741
Jurs Pnsa 2
-372.14
Jurs Pnsa 3
-58.2723
Jurs Ppsa 1
29.7077
Jurs Ppsa 3
4.9332
Jurs Wnsa 1
74.6334
Jurs Wnsa 2
-107.343
Jurs Wnsa 3
-16.8086
Jurs Wpsa 1
8.56915
Jurs Wpsa 3
1.42297
Num Pi Bonds
0
Tcm Name En
Snow Azalea
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
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
0.975
Admet Ext Ppb
-5.22903
Drug Likeness
0.522
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
6
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.82124
Shadow Xyfrac
0.67813
Shadow Xzfrac
0.78787
Shadow Yzfrac
0.77777
Strain Energy
16.35
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
154.027
Molecular Sasa
301.931
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.69446
Shadow Ylength
7.301
Shadow Zlength
3.40008
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C(=C1)O)O)C(=O)O
Molecular Savol
269.785
Molecule Weight
154.13
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.03156
Admet Solubility
-0.628
Canonical Smiles
C1=CC(=C(C(=C1)O)O)C(=O)O
Herb Alias Names
2,3-Dihydroxybenzoic acid303-38-8Pyrocatechuic acido-Pyrocatechuic acid2-Pyrocatechuic acidBenzoic acid, 2,3-dihydroxy-3-Hydroxysalicylic acidDOBK2,3-DihydroxybenzoicacidDHBA
Minimized Energy
-0.81
Molecular Volume
109.07
Molecular Weight
154.12
Num Macro Chains
0
Molecular Formula
C7H6O4
Molecular Formula
C7H6O4
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
149.995
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.683
Admet Ext Hepatotoxic
-1.60228
Admet Unknown Alog P98
0
Molecular Surface Area
150.37
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
0.496
Admet Ext Ppb Applicability#Md
10.1053
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3817
Admet Ext Ppb Applicability#Mdpvalue
0.877786
Molecular Fractional Polar Surface Area
0.517
Admet Ext Hepatotoxic Applicability#Md
8.52918
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001271
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.691475