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	11Beta-Methoxycurvularin
	Molecular Formula	C17H22O6
	IUPAC Name*	(5S,9R)-13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
	SMILES	C[C@H]1CCC[C@H](CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)OC
	InChI	InChI=1S/C17H22O6/c1-10-4-3-5-13(22-2)9-15(20)17-11(7-16(21)23-10)6-12(18)8-14(17)19/h6,8,10,13,18-19H,3-5,7,9H2,1-2H3/t10-,13+/m0/s1
	InChIKey	LBVPDFGFLMFDPI-GXFFZTMASA-N
	Synonyms	11Beta-Methoxycurvularin; 11-beta-methoxycurvularin; (11beta)-11-Methoxycurvularin; CHEMBL1643633; DTXSID101037178; ZINC13412701; 134933-23-6
	CAS	134933-23-6
	PubChem CID	14829839
	ChEMBL ID	CHEMBL1643633

*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:	322.4	ALogp:	2.5
HBD:	2	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	93.1	Aromatic Rings:	2
Heavy Atoms:	23	QED Weighted:	0.772

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.68	MDCK Permeability:	0.00003330
Pgp-inhibitor:	0.011	Pgp-substrate:	0.024
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.005
30% Bioavailability (F30%):	0.26

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.471	Plasma Protein Binding (PPB):	56.75%
Volume Distribution (VD):	0.605	Fu:	38.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.352	CYP1A2-substrate:	0.108
CYP2C19-inhibitor:	0.089	CYP2C19-substrate:	0.107
CYP2C9-inhibitor:	0.249	CYP2C9-substrate:	0.842
CYP2D6-inhibitor:	0.389	CYP2D6-substrate:	0.171
CYP3A4-inhibitor:	0.585	CYP3A4-substrate:	0.234

ADMET: Excretion

Clearance (CL):

14.394

Half-life (T1/2):

0.845

ADMET: Toxicity

hERG Blockers:	0.019	Human Hepatotoxicity (H-HT):	0.371
Drug-inuced Liver Injury (DILI):	0.944	AMES Toxicity:	0.191
Rat Oral Acute Toxicity:	0.324	Maximum Recommended Daily Dose:	0.935
Skin Sensitization:	0.574	Carcinogencity:	0.666
Eye Corrosion:	0.016	Eye Irritation:	0.057
Respiratory Toxicity:	0.65

*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
ENC005137		1.000			D07MGA		0.348
ENC002312		1.000			D04JHN		0.255
ENC005644		0.783			D02NSF		0.250
ENC001430		0.681			D00ZFP		0.250
ENC003117		0.653			D0X5KF		0.248
ENC005642		0.649			D03CQE		0.245
ENC005417		0.613			D03YVO		0.245
ENC003140		0.613			D03SKD		0.243
ENC005643		0.613			D0PG8O		0.241
ENC005419		0.613			D00XHD		0.239

*Note: the compound similarity was calculated by RDKIT.