EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Gallic Acid
	Molecular Formula	C7H6O5
	IUPAC Name*	3,4,5-trihydroxybenzoic acid
	SMILES	C1=C(C=C(C(=C1O)O)O)C(=O)O
	InChI	InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
	InChIKey	LNTHITQWFMADLM-UHFFFAOYSA-N
	Synonyms	Gallic acid; 3,4,5-Trihydroxybenzoic acid; 149-91-7; gallate; Benzoic acid, 3,4,5-trihydroxy-; Gallic acid, tech.; GALOP; Pyrogallol-5-carboxylic acid; Kyselina gallova; HSDB 2117; 3,4,5-Trihydroxybenzoate; MFCD00002510; CCRIS 5523; NSC 674319; CHEBI:30778; AI3-16412; Kyselina 3,4,5-trihydroxybenzoova; NSC-20103; NSC-674319; CHEMBL288114; 3,4,5-trihydroxy-Benzoic acid; 632XD903SP; NSC20103; NSC674319; NCGC00091125-01; DSSTox_CID_650; DSSTox_RID_75711; DSSTox_GSID_20650; GALLIC ACID ANHYDROUS; Kyselina gallova [Czech]; 31387-49-2; CAS-149-91-7; Gallic acid [NF]; SR-05000001537; EINECS 205-749-9; NSC 20103; BRN 2050274; gallic-acid; UNII-632XD903SP; Kyselina 3,4,5-trihydroxybenzoova [Czech]; Gallic acid tech.; Gallic Acid, F; GDE; (?)-Gallic acid; Spectrum_000342; 3,4,5-Trihydroxybenzoic acid, anhydrous; SpecPlus_000307; 5-Trihydroxybenzoic acid; Spectrum2_000399; Spectrum3_000254; Spectrum4_001544; Spectrum5_000108; GALLIC ACID [MI]; bmse000389; 3,5-Trihydroxybenzoic acid; GALLIC ACID [HSDB]; GALLIC ACID [INCI]; WLN: QVR CQ DQ EQ; 3,4,5-trihydroxy-Benzoate; Oprea1_087792; SCHEMBL15012; 3,4,5-Trihydroxybenzoicacid; BSPBio_001668; KBioGR_002008; KBioSS_000822; SPECTRUM210369; 3-10-00-02070 (Beilstein Handbook Reference); BIDD:ER0374; DivK1c_006403; GALLIC ACID [WHO-DD]; SPBio_000617; 3,4,5-Trihydroxybenzoate, X; Benzoic acid,4,5-trihydroxy-; GTPL5549; ZINC1504; 3,4,5-Trihydroxybenzoic acid;; DTXSID0020650; KBio1_001347; KBio2_000822; KBio2_003390; KBio2_005958; KBio3_001168; CPD-183; Gallic acid, puriss., 98.0%; HMS1923K07; HMS2091A07; Pharmakon1600-00210369; BCP18127; HY-N0523; NSC36997; Tox21_111089; Tox21_202515; BBL009937; BDBM50085536; CCG-38670; NSC-36997; NSC755825; s4603; STK298718; AKOS000119625; Tox21_111089_1; AC-1206; CS-8191; NSC-755825; PS-8710; SDCCGMLS-0066503.P001; NCGC00091125-02; NCGC00091125-03; NCGC00091125-04; NCGC00091125-05; NCGC00091125-07; NCGC00260064-01; DA-33612; SY038078; SBI-0052184.P002; Gallic acid, 97.5-102.5% (titration); FT-0626592; G0011; EN300-21542; C01424; D85056; 3,4,5-trihydroxybenzoic acid (ACD/Name 4.0); AB00052697_03; Q375837; Q-201146; SR-05000001537-1; SR-05000001537-2; SR-05000001537-3; BRD-K77345217-001-01-9; F1908-0156; Gallic acid, certified reference material, TraceCERT(R); Z104501122; 78563C7D-0E2D-4766-A8EA-670A03C78FCF; 137657-43-3
	CAS	149-91-7
	PubChem CID	370
	ChEMBL ID	CHEMBL288114

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Benzoic acids and derivat Direct Parent: Gallic acids	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	170.12	ALogp:	0.7
HBD:	4	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	98.0	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.469

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.728	MDCK Permeability:	0.00000511
Pgp-inhibitor:	0.001	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.085	20% Bioavailability (F20%):	0.964
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.099	Plasma Protein Binding (PPB):	53.49%
Volume Distribution (VD):	0.466	Fu:	33.59%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023	CYP1A2-substrate:	0.075
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.039
CYP2C9-inhibitor:	0.188	CYP2C9-substrate:	0.061
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.115
CYP3A4-inhibitor:	0.034	CYP3A4-substrate:	0.019

ADMET: Excretion

Clearance (CL):

10.108

Half-life (T1/2):

0.947

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.433
Drug-inuced Liver Injury (DILI):	0.852	AMES Toxicity:	0.053
Rat Oral Acute Toxicity:	0.03	Maximum Recommended Daily Dose:	0.01
Skin Sensitization:	0.871	Carcinogencity:	0.024
Eye Corrosion:	0.488	Eye Irritation:	0.908
Respiratory Toxicity:	0.381

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC000193		0.667			D0V9EN		0.347
ENC000002		0.538			D0I3RO		0.346
ENC000674		0.442			D0C4YC		0.333
ENC002875		0.429			D08HVR		0.333
ENC000367		0.417			D01WJL		0.333
ENC004830		0.417			D0BA6T		0.321
ENC000097		0.395			D07EXH		0.310
ENC000069		0.395			D0Y7PG		0.308
ENC001445		0.391			D0P7JZ		0.304
ENC000060		0.375			D00KRE		0.300

*Note: the compound similarity was calculated by RDKIT.