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 F
	Molecular Formula	C28H35NO5
	IUPAC Name*	[(1R,2S,5S,7R,10R)-2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl] propanoate
	SMILES	CCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC4=C(O3)C=C(OC4=O)C5=CN=CC=C5)C)C
	InChI	InChI=1S/C28H35NO5/c1-6-24(30)33-23-10-11-27(4)21(26(23,2)3)9-12-28(5)22(27)14-18-20(34-28)15-19(32-25(18)31)17-8-7-13-29-16-17/h7-8,13,15-16,21-23H,6,9-12,14H2,1-5H3/t21-,22+,23-,27-,28+/m0/s1
	InChIKey	JIHRIBKMEVTBGP-ZRLOAUAMSA-N
	Synonyms	Pyripyropene F; GERI-BP-001B; 165467-56-1
	CAS	NA
	PubChem CID	11754246
	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:	465.6	ALogp:	5.1
HBD:	0	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	74.7	Aromatic Rings:	5
Heavy Atoms:	34	QED Weighted:	0.537

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.885	MDCK Permeability:	0.00002040
Pgp-inhibitor:	0.998	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.019
30% Bioavailability (F30%):	0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.048	Plasma Protein Binding (PPB):	94.43%
Volume Distribution (VD):	1.634	Fu:	6.00%

ADMET: Metabolism

CYP1A2-inhibitor:	0.32	CYP1A2-substrate:	0.283
CYP2C19-inhibitor:	0.524	CYP2C19-substrate:	0.632
CYP2C9-inhibitor:	0.828	CYP2C9-substrate:	0.443
CYP2D6-inhibitor:	0.039	CYP2D6-substrate:	0.657
CYP3A4-inhibitor:	0.891	CYP3A4-substrate:	0.545

ADMET: Excretion

Clearance (CL):

5.318

Half-life (T1/2):

0.183

ADMET: Toxicity

hERG Blockers:	0.472	Human Hepatotoxicity (H-HT):	0.641
Drug-inuced Liver Injury (DILI):	0.637	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.099	Maximum Recommended Daily Dose:	0.89
Skin Sensitization:	0.392	Carcinogencity:	0.026
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.962

*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		0.889			D06CNP		0.338
ENC002044		0.737			D02STN		0.298
ENC003422		0.582			D09NNA		0.295
ENC003130		0.546			D07VBA		0.261
ENC002118		0.532			D0TB8C		0.255
ENC003423		0.508			D0F1UL		0.242
ENC001980		0.500			D08TEJ		0.241
ENC002412		0.459			D0F2AK		0.237
ENC002198		0.458			D0C7JF		0.236
ENC002037		0.442			D02AXG		0.235

*Note: the compound similarity was calculated by RDKIT.