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	Terreic acid
	Molecular Formula	C7H6O4
	IUPAC Name*	(1R,6S)-3-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
	SMILES	CC1=C(C(=O)[C@H]2[C@@H](C1=O)O2)O
	InChI	InChI=1S/C7H6O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h6-8H,1H3/t6-,7+/m1/s1
	InChIKey	ATFNSNUJZOYXFC-RQJHMYQMSA-N
	Synonyms	Terreic acid; (-)-Terreic Acid; 121-40-4; (1R,6S)-3-Hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione; XM2Y0DRJ7D; (1R)-3-Hydroxy-4-methyl-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione; NSC294734; NSC-294734; (1R,6S)-3-Hydroxy-4-methyl-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione; 5,6-Epoxy-3-hydroxy-p-toluquinone; UNII-XM2Y0DRJ7D; NSC 294734; (-)-TerreicAcid; 2-Hydroxy-3-methyl-1,4-benzoquinone 5,6-epoxide; BiomolKI_000073; BiomolKI2_000077; TERREIC ACID [MI]; 7-Oxabicyclo(4.1.0)hept-3-ene-2,5-dione, 3-hydroxy-4-methyl-, stereoisomer; SCHEMBL51229; CHEMBL1455300; DTXSID40879070; CHEBI:156546; HMS3267H06; HMS3412M22; HMS3676M22; 3-Hydroxy-4-methyl-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione; 7-Oxabicyclo(4.1.0)hept-3-ene-2,5-dione, 3-hydroxy-4-methyl-, (1R)-; AKOS006281919; ZINC100057173; CCG-100677; SMP2_000322; NCGC00025148-02; NCGC00025148-03; NCI60_002449; HY-110013; CS-0032828; (-)-Terreic Acid, Synthetic - CAS 121-40-4; (5R),(6S)-EPOXY-3-HYDROXY-P-TOLUQUINONE; SR-01000597558; SR-01000597558-1; Q27293905; 7-Oxabicyclo[4.1.0]hept-3-ene-2, 3-hydroxy-4-methyl-, (1R-cis)-; 7-Oxabicyclo[4.1.0]hept-3-ene-2,5-dione,3-hydroxy-4-methyl-,(1R,6S)-
	CAS	121-40-4
	PubChem CID	91437
	ChEMBL ID	CHEMBL1455300

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Cyclohexenones	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:	154.12	ALogp:	-0.2
HBD:	1	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.9	Aromatic Rings:	2
Heavy Atoms:	11	QED Weighted:	0.505

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.076	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.008	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.053
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.058	Plasma Protein Binding (PPB):	89.40%
Volume Distribution (VD):	0.458	Fu:	10.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.353	CYP1A2-substrate:	0.45
CYP2C19-inhibitor:	0.025	CYP2C19-substrate:	0.203
CYP2C9-inhibitor:	0.057	CYP2C9-substrate:	0.523
CYP2D6-inhibitor:	0.053	CYP2D6-substrate:	0.23
CYP3A4-inhibitor:	0.032	CYP3A4-substrate:	0.171

ADMET: Excretion

Clearance (CL):

9.137

Half-life (T1/2):

0.851

ADMET: Toxicity

hERG Blockers:	0.042	Human Hepatotoxicity (H-HT):	0.107
Drug-inuced Liver Injury (DILI):	0.161	AMES Toxicity:	0.027
Rat Oral Acute Toxicity:	0.941	Maximum Recommended Daily Dose:	0.747
Skin Sensitization:	0.956	Carcinogencity:	0.483
Eye Corrosion:	0.288	Eye Irritation:	0.943
Respiratory Toxicity:	0.383

*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
ENC003178		0.415			D0K7LU		0.238
ENC000951		0.405			D0Z8EX		0.237
ENC001362		0.311			D0CL9S		0.230
ENC000868		0.310			D03KXY		0.213
ENC004595		0.305			D01XYJ		0.209
ENC004596		0.305			D07AHW		0.200
ENC004597		0.305			D0N0OU		0.196
ENC002293		0.304			D0R2KF		0.194
ENC005552		0.295			D0TS1Z		0.190
ENC000670		0.292			D09PZO		0.190

*Note: the compound similarity was calculated by RDKIT.