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	alpha,beta-Dehydrocurvularin
	Molecular Formula	C16H18O5
	IUPAC Name*	(9E)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
	SMILES	CC1CCC/C=C/C(=O)C2=C(CC(=O)O1)C=C(C=C2O)O
	InChI	InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
	InChIKey	AVIRMQMUBGNCKS-GQCTYLIASA-N
	Synonyms	alpha,beta-Dehydrocurvularin; (9E)-13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione; 10, 11-Dehydrocurvularin; MLS000876814; CHEMBL482050; MEGxm0_000082; ACon0_000612; ACon1_000724; 4,5,6,7-Tetrahydro-11,13-dihydroxy-4-methyl-2H-3- benzoxacyclododecin-2,10-(1H)-dione; 4,5,6,7-Tetrahydro-11,13-dihydroxy-4-methyl-2H-3-benzoxacyclododecin-2,10-(1H)-dione; CHEBI:181240; 1095588-70-7; NCGC00380665-01; BD162702; SMR000440573; BRD-A61186587-001-01-9; (8E)-11,13-dihydroxy-4-methyl-2,4,5,6,7,10-hexahydro-1H-3-benzoxacyclododecine-2,10-dione; NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
	CAS	NA
	PubChem CID	14314897
	ChEMBL ID	CHEMBL482050

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	290.31	ALogp:	3.0
HBD:	2	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.8	Aromatic Rings:	2
Heavy Atoms:	21	QED Weighted:	0.716

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.642	MDCK Permeability:	0.00001800
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.034
30% Bioavailability (F30%):	0.537

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.245	Plasma Protein Binding (PPB):	86.97%
Volume Distribution (VD):	0.924	Fu:	9.56%

ADMET: Metabolism

CYP1A2-inhibitor:	0.792	CYP1A2-substrate:	0.097
CYP2C19-inhibitor:	0.35	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.391	CYP2C9-substrate:	0.939
CYP2D6-inhibitor:	0.821	CYP2D6-substrate:	0.3
CYP3A4-inhibitor:	0.652	CYP3A4-substrate:	0.174

ADMET: Excretion

Clearance (CL):

16.444

Half-life (T1/2):

0.899

ADMET: Toxicity

hERG Blockers:	0.01	Human Hepatotoxicity (H-HT):	0.097
Drug-inuced Liver Injury (DILI):	0.825	AMES Toxicity:	0.139
Rat Oral Acute Toxicity:	0.053	Maximum Recommended Daily Dose:	0.457
Skin Sensitization:	0.717	Carcinogencity:	0.845
Eye Corrosion:	0.022	Eye Irritation:	0.19
Respiratory Toxicity:	0.398

*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
ENC005419		1.000			D07MGA		0.322
ENC005643		1.000			D04AIT		0.247
ENC005417		1.000			D0K8KX		0.242
ENC005418		0.735			D00ZFP		0.237
ENC005138		0.710			D0H6QU		0.237
ENC003140		0.706			D0K7LU		0.230
ENC001430		0.657			D04JHN		0.229
ENC005644		0.639			D0J4IX		0.224
ENC003117		0.630			D02NSF		0.224
ENC005137		0.613			D07GRH		0.220

*Note: the compound similarity was calculated by RDKIT.