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	bis-nonactic-homononactic trilactone
	Molecular Formula	C31H50O9
	IUPAC Name*	5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione
	SMILES	CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1
	InChI	InChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3/t17-,18-,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+/m1/s1
	InChIKey	KAINWDADJCHLRS-XEGQTWRHSA-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: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	566.73	ALogp:	4.9
HBD:	0	HBA:	9
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	106.6	Aromatic Rings:	4
Heavy Atoms:	40	QED Weighted:	0.309

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.804	MDCK Permeability:	0.00010274
Pgp-inhibitor:	0.998	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.001	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.611

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.014	Plasma Protein Binding (PPB):	77.81%
Volume Distribution (VD):	1.624	Fu:	4.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.1
CYP2C19-inhibitor:	0.011	CYP2C19-substrate:	0.901
CYP2C9-inhibitor:	0.002	CYP2C9-substrate:	0.071
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.165
CYP3A4-inhibitor:	0.524	CYP3A4-substrate:	0.728

ADMET: Excretion

Clearance (CL):

14.8

Half-life (T1/2):

0.019

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.957
Drug-inuced Liver Injury (DILI):	0.871	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.461	Maximum Recommended Daily Dose:	0.89
Skin Sensitization:	0.906	Carcinogencity:	0.317
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.036

*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
ENC004445		0.740			D0KK2E		0.275
ENC002054		0.450			D09WCM		0.265
ENC004935		0.270			D0Z4UN		0.246
ENC004418		0.263			D02YIZ		0.239
ENC003461		0.226			D04JMQ		0.236
ENC001476		0.217			D03LJR		0.236
ENC003248		0.206			D0Z1ZM		0.235
ENC001946		0.204			D06OMK		0.231
ENC004466		0.204			D09YHJ		0.230
ENC003808		0.203			D0V3GA		0.227

*Note: the compound similarity was calculated by RDKIT.