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	(6,16-diacetoxy-25-hy- droxy-3,7-dioxy-29-nordammara-1,17(20)-dien-21-oic acid
	Molecular Formula	C31H42O6
	IUPAC Name*	2-(16-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoicacid
	SMILES	CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4CC(=O)C32C)C1=C(CCC=C(C)C)C(=O)O
	InChI	InChI=1S/C31H42O6/c1-17(2)9-8-10-20(28(35)36)27-21-11-12-25-29(5)14-13-23(33)18(3)22(29)15-26(34)31(25,7)30(21,6)16-24(27)37-19(4)32/h9,13-14,18,21-22,24-25H,8,10-12,15-16H2,1-7H3,(H,35,36)/b27-20-/t18-,21-,22-,24-,25-,29-,30-,31+/m0/s1
	InChIKey	BUGCTTLZUIPSGV-JASSQNIFSA-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: Steroids and steroid deri Subclass: Steroid esters Direct Parent: Steroid esters	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:	510.67	ALogp:	5.9
HBD:	1	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	97.7	Aromatic Rings:	4
Heavy Atoms:	37	QED Weighted:	0.278

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.285	MDCK Permeability:	0.00002050
Pgp-inhibitor:	0.548	Pgp-substrate:	0.042
Human Intestinal Absorption (HIA):	0.057	20% Bioavailability (F20%):	0.581
30% Bioavailability (F30%):	0.746

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.995	Plasma Protein Binding (PPB):	96.58%
Volume Distribution (VD):	0.539	Fu:	5.03%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.115
CYP2C19-inhibitor:	0.026	CYP2C19-substrate:	0.827
CYP2C9-inhibitor:	0.055	CYP2C9-substrate:	0.211
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.058
CYP3A4-inhibitor:	0.384	CYP3A4-substrate:	0.285

ADMET: Excretion

Clearance (CL):

5.04

Half-life (T1/2):

0.215

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.23
Drug-inuced Liver Injury (DILI):	0.05	AMES Toxicity:	0.004
Rat Oral Acute Toxicity:	0.269	Maximum Recommended Daily Dose:	0.817
Skin Sensitization:	0.047	Carcinogencity:	0.594
Eye Corrosion:	0.004	Eye Irritation:	0.065
Respiratory Toxicity:	0.97

*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
ENC003780		0.802			D0X7XG		0.523
ENC001480		0.748			D0G7KJ		0.297
ENC005487		0.730			D09WYX		0.290
ENC003484		0.661			D01ZOG		0.289
ENC002467		0.625			D0X2LV		0.284
ENC005236		0.615			D0D2TN		0.284
ENC005154		0.615			D08BDT		0.280
ENC003848		0.598			D09IEE		0.275
ENC003846		0.543			D03SXE		0.273
ENC001478		0.523			D0X4RS		0.271

*Note: the compound similarity was calculated by RDKIT.