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	Pyripyropene O
	Molecular Formula	C29H35NO7
	IUPAC Name*	[(1R,2S,5S,6R,7R,10R)-5-acetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
	SMILES	CC(=O)OC[C@]1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)C)C)CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)C)C
	InChI	InChI=1S/C29H35NO7/c1-17(31)34-16-28(4)23-8-11-29(5)24(27(23,3)10-9-25(28)35-18(2)32)13-20-22(37-29)14-21(36-26(20)33)19-7-6-12-30-15-19/h6-7,12,14-15,23-25H,8-11,13,16H2,1-5H3/t23-,24-,25+,27+,28+,29-/m1/s1
	InChIKey	LNZRIIIDRGIMHV-QXHZFDHFSA-N
	Synonyms	Pyripyropene O; [(1R,2S,5S,6R,7R,10R)-5-Acetyloxy-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-6-yl]methyl acetate
	CAS	NA
	PubChem CID	10553713
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: No Rank at Level Subclass Direct Parent: Steroids and steroid deri	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:	509.6	ALogp:	4.0
HBD:	0	HBA:	8
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	101.0	Aromatic Rings:	5
Heavy Atoms:	37	QED Weighted:	0.521

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.996	MDCK Permeability:	0.00001970
Pgp-inhibitor:	0.998	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.335
30% Bioavailability (F30%):	0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.197	Plasma Protein Binding (PPB):	81.04%
Volume Distribution (VD):	1.025	Fu:	19.71%

ADMET: Metabolism

CYP1A2-inhibitor:	0.25	CYP1A2-substrate:	0.204
CYP2C19-inhibitor:	0.207	CYP2C19-substrate:	0.519
CYP2C9-inhibitor:	0.445	CYP2C9-substrate:	0.235
CYP2D6-inhibitor:	0.119	CYP2D6-substrate:	0.203
CYP3A4-inhibitor:	0.81	CYP3A4-substrate:	0.491

ADMET: Excretion

Clearance (CL):

2.533

Half-life (T1/2):

0.404

ADMET: Toxicity

hERG Blockers:	0.449	Human Hepatotoxicity (H-HT):	0.819
Drug-inuced Liver Injury (DILI):	0.834	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.086	Maximum Recommended Daily Dose:	0.443
Skin Sensitization:	0.483	Carcinogencity:	0.038
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.474

*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
ENC005020		0.806			D06CNP		0.348
ENC002192		0.737			D02STN		0.281
ENC002198		0.627			D02CJX		0.271
ENC003422		0.511			D02CNR		0.268
ENC003130		0.500			D0X4RS		0.264
ENC002118		0.489			D09WYX		0.257
ENC003423		0.467			D08BDT		0.256
ENC001980		0.457			D0V2JK		0.255
ENC002412		0.434			D0T6WT		0.252
ENC002080		0.408			D0W5LS		0.250

*Note: the compound similarity was calculated by RDKIT.