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	Pyrenosetin D
	Molecular Formula	C25H35NO6
	IUPAC Name*	(1S,2R,3S,5S,6R,9S,11R,12S,15S,17R)-5-hydroxy-6-(hydroxymethyl)-7,11,15,19-tetramethyl-3-(2-oxopropyl)-4-oxa-7-azapentacyclo[9.8.0.02,9.05,9.012,17]nonadec-18-ene-8,10-dione
	SMILES	C[C@H]1CC[C@H]2[C@H](C1)C=C([C@H]3[C@@]2(C(=O)[C@@]45[C@@H]3[C@@H](O[C@@]4([C@H](N(C5=O)C)CO)O)CC(=O)C)C)C
	InChI	InChI=1S/C25H35NO6/c1-12-6-7-16-15(8-12)9-13(2)19-20-17(10-14(3)28)32-25(31)18(11-27)26(5)22(30)24(20,25)21(29)23(16,19)4/h9,12,15-20,27,31H,6-8,10-11H2,1-5H3/t12-,15+,16-,17-,18+,19+,20+,23+,24+,25+/m0/s1
	InChIKey	VGSLZTMSEGAQSR-AOIDCAQBSA-N
	Synonyms	Pyrenosetin D
	CAS	NA
	PubChem CID	156581964
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furopyrroles Subclass: No Rank at Level Subclass Direct Parent: Furopyrroles	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:	445.5	ALogp:	1.3
HBD:	2	HBA:	6
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.0	Aromatic Rings:	5
Heavy Atoms:	32	QED Weighted:	0.51

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.221	MDCK Permeability:	0.00003020
Pgp-inhibitor:	0.988	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.775	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.69	Plasma Protein Binding (PPB):	51.47%
Volume Distribution (VD):	0.446	Fu:	44.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.01	CYP1A2-substrate:	0.356
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.877
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.016
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.099
CYP3A4-inhibitor:	0.352	CYP3A4-substrate:	0.797

ADMET: Excretion

Clearance (CL):

11.367

Half-life (T1/2):

0.524

ADMET: Toxicity

hERG Blockers:	0.027	Human Hepatotoxicity (H-HT):	0.182
Drug-inuced Liver Injury (DILI):	0.083	AMES Toxicity:	0.04
Rat Oral Acute Toxicity:	0.362	Maximum Recommended Daily Dose:	0.108
Skin Sensitization:	0.639	Carcinogencity:	0.818
Eye Corrosion:	0.039	Eye Irritation:	0.016
Respiratory Toxicity:	0.806

*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
ENC005775		0.536			D0E9KA		0.292
ENC004322		0.536			D0I5DS		0.282
ENC005774		0.509			D04SFH		0.273
ENC004320		0.509			D06AEO		0.266
ENC004321		0.509			D08PIQ		0.262
ENC005181		0.426			D03IKT		0.258
ENC005182		0.426			D0F1EX		0.258
ENC003818		0.413			D0IX6I		0.256
ENC002818		0.403			D0IL7L		0.256
ENC003817		0.402			D0Y7IU		0.255

*Note: the compound similarity was calculated by RDKIT.