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	Drechmerin E
	Molecular Formula	C32H43NO7
	IUPAC Name*	(1R)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-22-yl]-2-methylpropane-1,2-diol
	SMILES	C[C@]12CC[C@H]3[C@@]4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)O)[C@H](O4)[C@H]8[C@H](O3)C(O[C@H](O8)[C@@H](C(C)(C)O)O)(C)C
	InChI	InChI=1S/C32H43NO7/c1-27(2,35)23(34)26-38-21-24(28(3,4)40-26)37-20-12-13-29(5)30(6)16(11-14-31(29,36)32(20)25(21)39-32)15-18-17-9-7-8-10-19(17)33-22(18)30/h7-10,16,20-21,23-26,33-36H,11-15H2,1-6H3/t16-,20-,21+,23-,24-,25+,26-,29+,30+,31-,32-/m0/s1
	InChIKey	NPOBYPOTVIAKCY-CJBOXUOYSA-N
	Synonyms	Drechmerin E
	CAS	NA
	PubChem CID	139590919
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	553.7	ALogp:	2.8
HBD:	4	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	117.0	Aromatic Rings:	8
Heavy Atoms:	40	QED Weighted:	0.412

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.285	MDCK Permeability:	0.00001180
Pgp-inhibitor:	0.99	Pgp-substrate:	0.983
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.712

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.579	Plasma Protein Binding (PPB):	81.71%
Volume Distribution (VD):	1.045	Fu:	15.65%

ADMET: Metabolism

CYP1A2-inhibitor:	0.024	CYP1A2-substrate:	0.9
CYP2C19-inhibitor:	0.045	CYP2C19-substrate:	0.733
CYP2C9-inhibitor:	0.188	CYP2C9-substrate:	0.041
CYP2D6-inhibitor:	0.015	CYP2D6-substrate:	0.386
CYP3A4-inhibitor:	0.441	CYP3A4-substrate:	0.618

ADMET: Excretion

Clearance (CL):

3.835

Half-life (T1/2):

0.216

ADMET: Toxicity

hERG Blockers:	0.837	Human Hepatotoxicity (H-HT):	0.582
Drug-inuced Liver Injury (DILI):	0.065	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.969	Maximum Recommended Daily Dose:	0.941
Skin Sensitization:	0.312	Carcinogencity:	0.936
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.991

*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
ENC003931		1.000			D0H4JM		0.248
ENC002013		0.772			D0KR9U		0.227
ENC003787		0.760			D04RLY		0.227
ENC001966		0.692			D01JGV		0.224
ENC003929		0.560			D0U7GP		0.224
ENC003834		0.546			D0OT9S		0.222
ENC000836		0.493			D0H2JP		0.220
ENC004710		0.493			D06AWE		0.220
ENC005557		0.491			D02IQY		0.217
ENC000857		0.489			D0W9MM		0.216

*Note: the compound similarity was calculated by RDKIT.