Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 6Herb: 12Ingredient: 1Reference: 6Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3280
- Core Entity Id
- 6832
- Source Entity Count
- 1
- Preferred Name
- Gallic acid
- Name En
- Pubchem Id
- 370
- Smiles Canonical
- O=C(O)c1cc(O)c(O)c(O)c1
- Molecular Formula
- C7H6O5
- Molecular Weight
- 170.1200
- Inchikey
- LNTHITQWFMADLM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
- Isomeric Smiles
- C1=C(C=C(C(=C1O)O)O)C(=O)O
- Cas Id
- 149-91-7
- Ob Score
- 31.6910
- Mol Logp
- 0.5016
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4600
- Polar Surface Area
- 97.9900
- Molecular Volume
- 119.7000
- Alogp
- 0.7330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gallic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gallic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gallic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gallic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
红景天
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Rhodiola rosea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
149-91-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
149-91-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3,4,5-trihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
GALOP
Role
alias
Source
itcmdb_public
Preferred
No
Name
GALOP
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallic acid, tech.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallic acid, tech.
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 2117
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 2117
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina gallova
Role
alias
Source
HERB_v2
Preferred
No
Name
Kyselina gallova
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrogallol-5-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrogallol-5-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
gallate
Role
alias
Source
HERB_v2
Preferred
No
Name
gallate
Role
alias
Source
itcmdb_public
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
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
鲁教妻书
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU JIAO QI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Stag’s-horn Sumach
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
金荞麦;蒲公英;益母草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fagopyrum dibotrys;Dandelion;YI MU CAO
Role
TCM_name_en
Source
TCMBank
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
白芍;水红花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Paeonia lactiflora;Fructus Polygoni Orientalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
五倍子;大枣;石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Melaphis Chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHUAN XIONG-川芎
Role
alias
Source
TCMBank
Preferred
No
Name
Dimocarpus longan-龙眼肉
Role
alias
Source
TCMBank
Preferred
No
Name
Euphorbia pekinensis Rupr-京大戟
Role
alias
Source
TCMBank
Preferred
No
Name
Morus alba-桑叶
Role
alias
Source
TCMBank
Preferred
No
Name
Polygonum cuspidatum-虎扙
Role
alias
Source
TCMBank
Preferred
No
Name
Portulaca oleracea-马齿苋
Role
alias
Source
TCMBank
Preferred
No
Name
SHI DI-柿蒂
Role
alias
Source
TCMBank
Preferred
No
Name
YE JIAO TENG-夜交藤
Role
alias
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
Name
138-57-8
Role
alias
Source
TCMBank
Preferred
No
Name
1886-EP2374526A1
Role
alias
Source
TCMBank
Preferred
No
Name
27645_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trihydroxybenzoate, X
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trihydroxybenzoic acid ion
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trihydroxybenzoic acid monohydrate, ACS, 98.0% min. 100g
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trihydroxybenzoic acid, anhydrous
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxy-Benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxy-Benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-tris(oxidanyl)benzoate
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Trihydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-10-00-02070 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
398225_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-0954
Role
alias
Source
TCMBank
Preferred
No
Name
5-Carboxybenzene-1,2,3-triol
Role
alias
Source
TCMBank
Preferred
No
Name
5-Trihydroxybenzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
632XD903SP
Role
alias
Source
TCMBank
Preferred
No
Name
78563C7D-0E2D-4766-A8EA-670A03C78FCF
Role
alias
Source
TCMBank
Preferred
No
Name
A808977
Role
alias
Source
TCMBank
Preferred
No
Name
AB00052697_03
Role
alias
Source
TCMBank
Preferred
No
Name
AB1002218
Role
alias
Source
TCMBank
Preferred
No
Name
AC-1206
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1934
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NEVA5
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q732X
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q732Y
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20aku5
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-16412
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001349
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-059239
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-08037
Role
alias
Source
TCMBank
Preferred
No
Name
AK-65266
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000119625
Role
alias
Source
TCMBank
Preferred
No
Name
AN-15162
Role
alias
Source
TCMBank
Preferred
No
Name
ARONIS23903
Role
alias
Source
TCMBank
Preferred
No
Name
BBL009937
Role
alias
Source
TCMBank
Preferred
No
Name
BB_SC-2795
Role
alias
Source
TCMBank
Preferred
No
Name
BC200279
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50085536
Role
alias
Source
TCMBank
Preferred
No
Name
BG00601456
Role
alias
Source
TCMBank
Preferred
No
Name
BG01502846
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0374
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K77345217-001-01-9
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2050274
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001668
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid,4,5-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C01424
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-149-91-7
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38670
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5523
Role
alias
Source
TCMBank
Preferred
No
Name
CG0029
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16918
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:30778
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL288114
Role
alias
Source
TCMBank
Preferred
No
Name
CPD-183
Role
alias
Source
TCMBank
Preferred
No
Name
CS-8191
Role
alias
Source
TCMBank
Preferred
No
Name
CTK0H5618
Role
alias
Source
TCMBank
Preferred
No
Name
D0Y3TZ
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_650
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_20650
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_75711
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID0020650
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006403
Role
alias
Source
TCMBank
Preferred
No
Name
EBD679760
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-749-9
Role
alias
Source
TCMBank
Preferred
No
Name
F1908-0156
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0626592
Role
alias
Source
TCMBank
Preferred
No
Name
G0011
Role
alias
Source
TCMBank
Preferred
No
Name
G7384_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
GALLIC ACID ANHYDROUS
Role
alias
Source
TCMBank
Preferred
No
Name
GDE
Role
alias
Source
TCMBank
Preferred
No
Name
GTPL5549
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic Acid Hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic Acid, F
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid (Monohydrate or Anhydrous) (3,4,5-Trih
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid [NF]
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid monohydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid polymer
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid tech.
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid, 97.5-102.5% (titration)
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid, certified reference material, TraceCERT(R)
Role
alias
Source
TCMBank
Preferred
No
Name
Gallic acid, puriss., 98.0%
Role
alias
Source
TCMBank
Preferred
No
Name
Gallicum acidum
Role
alias
Source
TCMBank
Preferred
No
Name
Galllic acid
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1923K07
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2091A07
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0523
Role
alias
Source
TCMBank
Preferred
No
Name
I14-9302
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12
Role
alias
Source
TCMBank
Preferred
No
Name
J3.617.291F
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp002851
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001347
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000822
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003390
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005958
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001168
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002008
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000822
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000IWM
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00004784
Role
alias
Source
TCMBank
Preferred
No
Name
KSC175M1R
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina 3,4,5-trihydroxybenzoova
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina 3,4,5-trihydroxybenzoova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina gallova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LNTHITQWFMADLM-UHFFFAOYSA-M
Role
alias
Source
TCMBank
Preferred
No
Name
LNTHITQWFMADLM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
LS-870
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-1552954312
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002510
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-881-260
Role
alias
Source
TCMBank
Preferred
No
Name
N1830
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091125-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091125-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091125-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091125-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091125-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091125-07
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00260064-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-755825
Role
alias
Source
TCMBank
Preferred
No
Name
NSC20103
Role
alias
Source
TCMBank
Preferred
No
Name
NSC36997
Role
alias
Source
TCMBank
Preferred
No
Name
NSC674319
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_087792
Role
alias
Source
TCMBank
Preferred
No
Name
PS-8710
Role
alias
Source
TCMBank
Preferred
No
Name
Pharmakon1600-00210369
Role
alias
Source
TCMBank
Preferred
No
Name
Q-201146
Role
alias
Source
TCMBank
Preferred
No
Name
RP23206
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-020762
Role
alias
Source
TCMBank
Preferred
No
Name
SBB008781
Role
alias
Source
TCMBank
Preferred
No
Name
SBI-0052184.P002
Role
alias
Source
TCMBank
Preferred
No
Name
SC-46383
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15012
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066503.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000617
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM210369
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001537
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001537-1
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001537-2
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000001537-3
Role
alias
Source
TCMBank
Preferred
No
Name
ST083487
Role
alias
Source
TCMBank
Preferred
No
Name
ST2404570
Role
alias
Source
TCMBank
Preferred
No
Name
STK298718
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000307
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000399
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000254
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001544
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000108
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000342
Role
alias
Source
TCMBank
Preferred
No
Name
T7419
Role
alias
Source
TCMBank
Preferred
No
Name
TR-020762
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111089
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_111089_1
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202515
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-632XD903SP
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QVR CQ DQ EQ
Role
alias
Source
TCMBank
Preferred
No
Name
Z966690556
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000350
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1504
Role
alias
Source
TCMBank
Preferred
No
Name
bmse000389
Role
alias
Source
TCMBank
Preferred
No
Name
c0006
Role
alias
Source
TCMBank
Preferred
No
Name
gallic acid for microelectronic industrial
Role
alias
Source
TCMBank
Preferred
No
Name
pyrogallol-5-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
s4603
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红景天Rhodiola rosea149-91-73,4,5-Trihydroxybenzoic acidBenzoic acid, 3,4,5-trihydroxy-GALOPGallic acid, tech.HSDB 2117Kyselina gallovaPyrogallol-5-carboxylic acidgallate13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal鲁教妻书LU JIAO QI SHUStag’s-horn Sumach金荞麦;蒲公英;益母草Taraxacum mongolicumFagopyrum dibotrys;Dandelion;YI MU CAO2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal白芍;水红花子Paeonia lactiflora;Fructus Polygoni Orientalis3.补血药 (6-7)blood-tonifying medicinal五倍子;大枣;石榴皮Melaphis Chinensis14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal虎杖Polygonum cuspidatumCHUAN XIONG-川芎Dimocarpus longan-龙眼肉Euphorbia pekinensis Rupr-京大戟Morus alba-桑叶Polygonum cuspidatum-虎扙Portulaca oleracea-马齿苋SHI DI-柿蒂YE JIAO TENG-夜交藤2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal138-57-81886-EP2374526A127645_RIEDEL3,4,5-Trihydroxybenzoate, X3,4,5-Trihydroxybenzoic acid ion3,4,5-Trihydroxybenzoic acid monohydrate, ACS, 98.0% min. 100g3,4,5-Trihydroxybenzoic acid, anhydrous3,4,5-trihydroxy-Benzoate3,4,5-trihydroxy-Benzoic acid3,4,5-trihydroxybenzoic acid (ACD/Name 4.0)3,4,5-tris(oxidanyl)benzoate3,5-Trihydroxybenzoic acid3-10-00-02070 (Beilstein Handbook Reference)398225_SIAL4CN-09545-Carboxybenzene-1,2,3-triol5-Trihydroxybenzoic acid632XD903SP78563C7D-0E2D-4766-A8EA-670A03C78FCFA808977AB00052697_03AB1002218AC-1206AC1L1934AC1NEVA5AC1Q732XAC1Q732YACMC-20aku5AI3-16412AIDS-001349AIDS-059239AJ-08037AK-65266AKOS000119625AN-15162ARONIS23903BBL009937BB_SC-2795BC200279BDBM50085536BG00601456BG01502846BIDD:ER0374BRD-K77345217-001-01-9BRN 2050274BSPBio_001668Benzoic acid,4,5-trihydroxy-C01424CAS-149-91-7CCG-38670CCRIS 5523CG0029CHEBI:16918CHEBI:30778CHEMBL288114CPD-183CS-8191CTK0H5618D0Y3TZDSSTox_CID_650DSSTox_GSID_20650DSSTox_RID_75711DTXSID0020650DivK1c_006403EBD679760EINECS 205-749-9F1908-0156FT-0626592G0011G7384_SIGMAGALLIC ACID ANHYDROUSGDEGTPL5549Gallic Acid HydrateGallic Acid, FGallic acid (Monohydrate or Anhydrous) (3,4,5-TrihGallic acid [NF]Gallic acid monohydrateGallic acid polymerGallic acid tech.Gallic acid, 97.5-102.5% (titration)Gallic acid, certified reference material, TraceCERT(R)Gallic acid, puriss., 98.0%Gallicum acidumGalllic acidHMS1923K07HMS2091A07HY-N0523I14-9302InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12J3.617.291FJsp002851KBio1_001347KBio2_000822KBio2_003390KBio2_005958KBio3_001168KBioGR_002008KBioSS_000822KS-00000IWMKS-00004784KSC175M1RKyselina 3,4,5-trihydroxybenzoovaKyselina 3,4,5-trihydroxybenzoova [Czech]Kyselina gallova [Czech]LNTHITQWFMADLM-UHFFFAOYSA-MLNTHITQWFMADLM-UHFFFAOYSA-NLS-870MCULE-1552954312MFCD00002510MolPort-000-881-260N1830NCGC00091125-01NCGC00091125-02NCGC00091125-03NCGC00091125-04NCGC00091125-05NCGC00091125-07NCGC00260064-01NSC-755825NSC20103NSC36997NSC674319Oprea1_087792PS-8710Pharmakon1600-00210369Q-201146RP23206RTR-020762SBB008781SBI-0052184.P002SC-46383SCHEMBL15012SDCCGMLS-0066503.P001SPBio_000617SPECTRUM210369SR-05000001537SR-05000001537-1SR-05000001537-2SR-05000001537-3ST083487ST2404570STK298718SpecPlus_000307Spectrum2_000399Spectrum3_000254Spectrum4_001544Spectrum5_000108Spectrum_000342T7419TR-020762Tox21_111089Tox21_111089_1Tox21_202515UNII-632XD903SPWLN: QVR CQ DQ EQZ966690556ZB000350ZINC1504bmse000389c0006gallic acid for microelectronic industrialpyrogallol-5-carboxylates4603
Cross References
Trusted external identifiers retained for this final record.
Cas
149-91-7
Hit
C0090
Herb
HBIN007288HBIN027030HBIN027044
Npass
NPC225710
Tcmid
2321023225809436204
Tcmsp
MOL000513
Sym Map
SMIT00406SMIT01683SMIT02665
Tcm Id
421610615106161061710618106191062012947129481380416022160971671416715167161671722667
Pub Chem
370
Tcmbank
TCMBANKIN045737TCMBANKIN054266TCMBANKIN050571TCMBANKIN052575TCMBANKIN052837TCMBANKIN054362TCMBANKIN058060
Itcmdb Generated
ITX-INGREDIENT-337F5D7C2DC7ITX-INGREDIENT-F26AB8734039ITX-INGREDIENT-84B7B7057633ITX-INGREDIENT-BD6D7ECF9CB1ITX-INGREDIENT-5D230DA1B0D5ITX-INGREDIENT-7228912F0BF7
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.58496
Jx
3.16349
Jy
3.35318
Bic
0.64624
Cic
1
Phi
2.20357
Sic
0.72105
Log D
-1.035
Sc 0
12
Sc 1
12
Sc 2
17
Alog P
0.733
Chi 0
9.30096
Chi 1
5.51974
Chi 2
5.28918
In Ch I
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
Mol Wt
170.12
Pmi X
49.5573
Cas Id
149-91-7
Energy
15.3
Sc 3 C
5
Sc 3 P
20
Smiles
c1([H])c(O[H])c(O[H])c(O[H])c([H])c1C(=O)O[H]
Zagreb
58
37 Flag
37
Chi 3 C
1.16385
Chi 3 P
4.08701
Chi V 0
5.8518
Chi V 1
3.00325
Chi V 2
2.16825
C Count
7
Kappa 1
10.0833
Kappa 2
3.80622
Kappa 3
2.25
Mol Log P
0.5016000000000003
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
37.898
Chi 3 Ch
0
Dipole X
1.51094
Dipole Y
3.31796
Dipole Z
0.00012
Iac Mean
1.57154
In Ch Ikey
LNTHITQWFMADLM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.691
Suppress
1
Tcm Name
红景天
Admet Bbb
-1.519
Chi V 3 C
0.31397
Chi V 3 P
1.31663
Es Sum D O
10.312
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
1
Hbd Count
3
Iac Total
28.2877
Jurs Rasa
0.22783
Jurs Rncg
0.21155
Jurs Rncs
9.97348
Jurs Rpcg
0.42437
Jurs Rpcs
4.20244
Jurs Rpsa
0.77216
Jurs Sasa
310.605
Jurs Tasa
70.7672
Jurs Tpsa
239.838
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
46.7549
Shadow Xz
25.2264
Shadow Yz
20.6573
Shadow Nu
2.76357
Tcm Name2
LU JIAO QI SHU
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/红景天/3D/Gallic acid.mol2
Reference
2, 4, 5, 6, 283, 297, 658, 660, 3802, 4163, 4186, 4244, 4445, 4543, 4695, 4767, 4893, 5034, 5038, 5247, 5250, 5375, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
3.64579
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
34.953
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.82319
Kappa 2 Am
2.99698
Kappa 3 Am
1.67931
Num Hdonors
4
Num Chains
5
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
1.689
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.331
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.292
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
-236.698
Jurs Dpsa 3
82.7482
Jurs Fnsa 1
0.88102
Jurs Fnsa 2
-1.49138
Jurs Fnsa 3
-0.24828
Jurs Fpsa 1
0.11897
Jurs Fpsa 2
0.08136
Jurs Fpsa 3
0.01813
Jurs Pnsa 1
273.652
Jurs Pnsa 2
-463.228
Jurs Pnsa 3
-77.1161
Jurs Ppsa 1
36.9535
Jurs Ppsa 3
5.6321
Jurs Wnsa 1
84.9977
Jurs Wnsa 2
-143.881
Jurs Wnsa 3
-23.9527
Jurs Wpsa 1
11.478
Jurs Wpsa 3
1.74936
Num Pi Bonds
0
Tcm Name En
Rhodiola rosea
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
100.562
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
4
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
5
Num H Donors
4
Admet Alog P98
0.733
Admet Ext Ppb
-5.01114
Drug Likeness
0.46
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.96509
Shadow Xyfrac
0.63244
Shadow Xzfrac
0.78959
Shadow Yzfrac
0.77222
Strain Energy
16.43
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
170.022
Molecular Sasa
311.566
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.39636
Shadow Ylength
7.86761
Shadow Zlength
3.40007
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O
Molecular Savol
278.917
Molecule Weight
170.12
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.37477
Admet Solubility
-0.491
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)O
Herb Alias Names
149-91-73,4,5-Trihydroxybenzoic acidgallateBenzoic acid, 3,4,5-trihydroxy-Gallic acid, tech.Kyselina gallovaPyrogallol-5-carboxylic acidGALOPHSDB 2117
Minimized Energy
-1.13
Molecular Volume
119.7
Molecular Weight
170.12
Molecule Formula
C7H5O5|C7H6O5|C7H6O5 |C7H8O6
Num Macro Chains
0
Molecular Formula
C7H6O5
Molecular Formula
C7H6O5
Num Rotatable Bonds
1
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
1683.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
185.497
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.291
Admet Ext Hepatotoxic
-2.65605
Admet Unknown Alog P98
0
Molecular Surface Area
161.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
97.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.595
Admet Ext Ppb Applicability#Md
10.262
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8365
Admet Ext Ppb Applicability#Mdpvalue
0.82907
Molecular Fractional Polar Surface Area
0.605
Admet Ext Hepatotoxic Applicability#Md
9.43729
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.255769