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: 16Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19559
- Core Entity Id
- 24922
- Source Entity Count
- 1
- Preferred Name
- Genop
- Name En
- Pubchem Id
- 3469
- Smiles Canonical
- C1=CC(=C(C=C1O)C(=O)O)O
- Molecular Formula
- C7H6O4
- Molecular Weight
- 154.1210
- Inchikey
- WXTMDXOMEHJXQO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
- Isomeric Smiles
- C1=CC(=C(C=C1O)C(=O)O)O
- Cas Id
- 490-79-9
- Ob Score
- 29.3305
- 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
- 111.8100
- Alogp
- 0.9750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2, 5-Dihydroxybenzoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Genop
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dihydroxybenzoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5-dihydroxybenzoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
GENOP
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Genop
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Genop
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Genop
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentisic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentisic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentisic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黎檬根; 茴香茎叶; 龙胆科; 菊芋; 来福; 巨桉; 大车前; 黎檬叶; 栽培柑桔; 似紫檀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI MENG GEN; PU(2) TAO; HUI XIANG JING YE; Gentiana sp. (Gentianaceae); JU YU; LAI FU; JU AN; DA CHE QIAN; LI MENG YE; ZAI PEI GAN JU; SI ZI TAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemonlike Citrus Root; Fennel Stem and Leaf; Jerusalem Artichoke; Garden Radish; Toolur; Rippleseed Plantain; Lemonlike Citrus Leaf; Cultivated Citrus*; Sandalwood Padauk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
149357_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-DIHYDROXYBENZOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-DIHYDROXYBENZOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dhba
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dihydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dioxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Dioxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,5-Dioxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
39319_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
4-10-00-01441 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
490-79-9
Role
alias
Source
HERB_v2
Preferred
No
Name
490-79-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
490-79-9
Role
alias
Source
TCMBank
Preferred
No
Name
4955-90-2 (SODIUM SALT)
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxysalicylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxysalicylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxysalicylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-60431
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-002955
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS027706
Role
alias
Source
TCMBank
Preferred
No
Name
Acide gentisique [INN-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido 2,5-diidrossibenzoico [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido gentisico [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum gentisicum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
BENZOIC ACID,2,5-DIHYDROXY
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2209119
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003051
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 2,5-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,5-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C00628
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17189
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000538
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-718-5
Role
alias
Source
TCMBank
Preferred
No
Name
Gensigen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gensigen
Role
alias
Source
TCMBank
Preferred
No
Name
Gensigen
Role
alias
Source
HERB_v2
Preferred
No
Name
Gensigon
Role
alias
Source
TCMBank
Preferred
No
Name
Gensigon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gensigon
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentisate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentisate
Role
alias
Source
TCMBank
Preferred
No
Name
Gentisate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gentisic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Gentisinic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Gentisinic acid polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinonecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroquinonecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroquinonecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
IDI1_000538
Role
alias
Source
TCMBank
Preferred
No
Name
IVK/9045696
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000538
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001721
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004289
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006857
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002271
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002487
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001721
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina 2,5-dihydroxybenzoova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina gentisinova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_000913
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000538
Role
alias
Source
TCMBank
Preferred
No
Name
NSC27224
Role
alias
Source
TCMBank
Preferred
No
Name
NSC49098
Role
alias
Source
TCMBank
Preferred
No
Name
NSC8512 (SODIUM SALT)
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_039290
Role
alias
Source
TCMBank
Preferred
No
Name
Resorcyllic acid, alphaodium 2,5-dihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000846
Role
alias
Source
TCMBank
Preferred
No
Name
Salicylic acid, 5-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000773
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001326
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001821
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000581
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001241
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVR BQ EQ
Role
alias
Source
TCMBank
Preferred
No
Name
gentisic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
gentisic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2, 5-Dihydroxybenzoic Acid2,5-Dihydroxybenzoic AcidGentisic acid黎檬根; 茴香茎叶; 龙胆科; 菊芋; 来福; 巨桉; 大车前; 黎檬叶; 栽培柑桔; 似紫檀LI MENG GEN; PU(2) TAO; HUI XIANG JING YE; Gentiana sp. (Gentianaceae); JU YU; LAI FU; JU AN; DA CHE QIAN; LI MENG YE; ZAI PEI GAN JU; SI ZI TANLemonlike Citrus Root; Fennel Stem and Leaf; Jerusalem Artichoke; Garden Radish; Toolur; Rippleseed Plantain; Lemonlike Citrus Leaf; Cultivated Citrus*; Sandalwood Padauk149357_ALDRICH2,5-Dhba2,5-Dioxybenzoic acid39319_FLUKA4-10-00-01441 (Beilstein Handbook Reference)490-79-94955-90-2 (SODIUM SALT)5-Hydroxysalicylic acidAI3-60431AIDS-002955AIDS027706Acide gentisique [INN-French]Acido 2,5-diidrossibenzoico [Italian]Acido gentisico [INN-Spanish]Acidum gentisicum [INN-Latin]BENZOIC ACID,2,5-DIHYDROXYBRN 2209119BSPBio_003051Benzoic acid, 2,5-dihydroxy-C00628CHEBI:17189DivK1c_000538EINECS 207-718-5GensigenGensigonGentisateGentisinic acidGentisinic acid polymerHydroquinonecarboxylic acidIDI1_000538IVK/9045696InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11KBio1_000538KBio2_001721KBio2_004289KBio2_006857KBio3_002271KBioGR_002487KBioSS_001721Kyselina 2,5-dihydroxybenzoova [Czech]Kyselina gentisinova [Czech]NCIOpen2_000913NINDS_000538NSC27224NSC49098NSC8512 (SODIUM SALT)Oprea1_039290Resorcyllic acid, alphaodium 2,5-dihydroxybenzoateSPBio_000846Salicylic acid, 5-hydroxy-Spectrum2_000773Spectrum3_001326Spectrum4_001821Spectrum5_000581Spectrum_001241WLN: QVR BQ EQ
Cross References
Trusted external identifiers retained for this final record.
Cas
490-79-9
Herb
HBIN004632HBIN027484HBIN027521
Npass
NPC312800NPC312802
Tcmid
310204033440336403378306
Tcmsp
MOL003178
Sym Map
SMIT05301SMIT20458SMIT20531
Tcm Id
9974
Pub Chem
3469
Tcmbank
TCMBANKIN052426TCMBANKIN058171
Etcm Ingredient
2,5-dihydroxybenzoic acid
Itcmdb Generated
ITX-INGREDIENT-A70F1B2954FEITX-INGREDIENT-B0A719A80290ITX-INGREDIENT-B1E0494EC01DITX-INGREDIENT-F0C62594070D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
3.1102
Jy
3.27199
Bic
0.72829
Cic
0.61408
Phi
1.99841
Sic
0.82249
Log D
-0.501
Sc 0
11
Sc 1
11
Sc 2
15
Type
Blood ingredientsOther ingredients
Alog P
0.975
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80338
In Ch I
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Mol Wt
154.121
Pmi X
40.6488
Cas Id
490-79-9
Energy
15.14
Sc 3 C
4
Sc 3 P
17
Smiles
C1=CC(=C(C=C1O)C(=O)O)Oc1(O[H])c([H])c(C(=O)O[H])c(O[H])c([H])c1[H]
Zagreb
52
Chi 3 C
0.99379
Chi 3 P
3.37654
Chi V 0
5.48193
Chi V 1
2.86297
Chi V 2
2.0066
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
0.7959999999999998
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
36.204
Chi 3 Ch
0
Dipole X
-0.47705
Dipole Y
-1.18185
Dipole Z
0.00014
Iac Mean
1.54856
In Ch Ikey
WXTMDXOMEHJXQO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.33053629.3305360329.331
Suppress
0
Tcm Name
黎檬根; 茴香茎叶; 龙胆科; 菊芋; 来福; 巨桉; 大车前; 黎檬叶; 栽培柑桔; 似紫檀
Admet Bbb
-1.114
Chi V 3 C
0.25689
Chi V 3 P
1.21054
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
0.36536
Jurs Rncg
0.26083
Jurs Rncs
13.6382
Jurs Rpcg
0.55329
Jurs Rpcs
5.61264
Jurs Rpsa
0.63463
Jurs Sasa
292.19
Jurs Tasa
106.755
Jurs Tpsa
185.435
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
43.1073
Shadow Xz
24.3911
Shadow Yz
18.5431
Shadow Nu
2.67128
Tcm Name2
LI MENG GEN; PU(2) TAO; HUI XIANG JING YE; Gentiana sp. (Gentianaceae); JU YU; LAI FU; JU AN; DA CHE QIAN; LI MENG YE; ZAI PEI GAN JU; SI ZI TAN
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/3304.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
1.27449
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
26.144
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
1.61626
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
3.317
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.833
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
-231.325
Jurs Dpsa 3
64.2369
Jurs Fnsa 1
0.89584
Jurs Fnsa 2
-1.23953
Jurs Fnsa 3
-0.20422
Jurs Fpsa 1
0.10415
Jurs Fpsa 2
0.05511
Jurs Fpsa 3
0.01563
Jurs Pnsa 1
261.757
Jurs Pnsa 2
-362.178
Jurs Pnsa 3
-59.6694
Jurs Ppsa 1
30.4323
Jurs Ppsa 3
4.56752
Jurs Wnsa 1
76.4829
Jurs Wnsa 2
-105.825
Jurs Wnsa 3
-17.4348
Jurs Wpsa 1
8.892
Jurs Wpsa 3
1.33458
Num Pi Bonds
0
Tcm Name En
Lemonlike Citrus Root; Fennel Stem and Leaf; Jerusalem Artichoke; Garden Radish; Toolur; Rippleseed Plantain; Lemonlike Citrus Leaf; Cultivated Citrus*; Sandalwood Padauk
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
-6.20623
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
1.84072
Shadow Xyfrac
0.67149
Shadow Xzfrac
0.78985
Shadow Yzfrac
0.7716
Strain Energy
15.9
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
9.08242
Shadow Ylength
7.06814
Shadow Zlength
3.40001
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C(C=C1O)C(=O)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
-5.83054
Admet Solubility
-0.63
Canonical Smiles
C1=CC(=C(C=C1O)C(=O)O)O
Herb Alias Names
2,5-DIHYDROXYBENZOIC ACIDgentisic acid490-79-9Benzoic acid, 2,5-dihydroxy-Hydroquinonecarboxylic acidGentisate5-Hydroxysalicylic acidGensigenGensigon2,5-Dioxybenzoic acid
Minimized Energy
-0.76
Molecular Weight
154.030
Molecular Volume
111.81
Molecular Weight
154.12154.12g/mol
Molecule Formula
C7H6O4
Num Macro Chains
0
Molecular Formula
C7H6O4
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
-0.707
Admet Ext Hepatotoxic
-0.764324
Admet Unknown Alog P98
0
Molecular Surface Area
150.4
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
9.15209
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0584
Admet Ext Ppb Applicability#Mdpvalue
0.993806
Molecular Fractional Polar Surface Area
0.517
Admet Ext Hepatotoxic Applicability#Md
8.81916
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.107338
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.549081
Quantitative Estimate Of Drug Likeness（Qed）
0.522