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	19-O-methyl-pyrrocidine B
	Molecular Formula	C32H41NO4
	IUPAC Name*	13-ethenyl-19-methoxy-5,7,9,11-tetramethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione
	SMILES	C=CC1C=C(C)C2C3C(Oc4ccc(cc4)CC4(OC)CC(C(=O)N4)C(=O)C13)C1C(C)CC(C)CC21C
	InChI	InChI=1S/C32H41NO4/c1-7-21-13-19(4)26-25-24(21)28(34)23-16-32(36-6,33-30(23)35)15-20-8-10-22(11-9-20)37-29(25)27-18(3)12-17(2)14-31(26,27)5/h7-11,13,17-18,21,23-27,29H,1,12,14-16H2,2-6H3,(H,33,35)/t17-,18+,21-,23+,24+,25-,26+,27+,29+,31+,32-/m1/s1
	InChIKey	XBLFMZZPVMKTQU-KEZDDGMYSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Eicosanoids Direct Parent: Prostaglandins and relate	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:	503.68	ALogp:	5.4
HBD:	1	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	64.6	Aromatic Rings:	7
Heavy Atoms:	37	QED Weighted:	0.422

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.717	MDCK Permeability:	0.00009720
Pgp-inhibitor:	0.93	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.048	20% Bioavailability (F20%):	0.033
30% Bioavailability (F30%):	0.041

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.234	Plasma Protein Binding (PPB):	98.29%
Volume Distribution (VD):	1.808	Fu:	1.61%

ADMET: Metabolism

CYP1A2-inhibitor:	0.036	CYP1A2-substrate:	0.919
CYP2C19-inhibitor:	0.625	CYP2C19-substrate:	0.941
CYP2C9-inhibitor:	0.469	CYP2C9-substrate:	0.101
CYP2D6-inhibitor:	0.057	CYP2D6-substrate:	0.672
CYP3A4-inhibitor:	0.908	CYP3A4-substrate:	0.891

ADMET: Excretion

Clearance (CL):

13.609

Half-life (T1/2):

0.018

ADMET: Toxicity

hERG Blockers:	0.412	Human Hepatotoxicity (H-HT):	0.659
Drug-inuced Liver Injury (DILI):	0.926	AMES Toxicity:	0.03
Rat Oral Acute Toxicity:	0.997	Maximum Recommended Daily Dose:	0.943
Skin Sensitization:	0.025	Carcinogencity:	0.027
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.93

*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
ENC003349		0.845			D0VA0I		0.219
ENC003137		0.692			D0W2EK		0.216
ENC004853		0.667			D07DIM		0.210
ENC004852		0.617			D0TG7I		0.208
ENC003503		0.577			D0V4WD		0.208
ENC003989		0.564			D09HNR		0.203
ENC003851		0.552			D0E9KA		0.201
ENC005770		0.543			D0H0ND		0.201
ENC005768		0.515			D09WYX		0.201
ENC005769		0.453			D06OMK		0.200

*Note: the compound similarity was calculated by RDKIT.