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	25-Norisopropyl-9,19-cyclolanostan-22-en-24-one, 3-acetoxy-24-phenyl-4,4,14-trimethyl-
	Molecular Formula	C35H48O3
	IUPAC Name*	[7,7,12,16-tetramethyl-15-[(E)-5-oxo-5-phenylpent-3-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
	SMILES	CC(/C=C/C(=O)C1=CC=CC=C1)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)C)OC(=O)C)C)C
	InChI	InChI=1S/C35H48O3/c1-23(12-13-27(37)25-10-8-7-9-11-25)26-16-18-33(6)29-15-14-28-31(3,4)30(38-24(2)36)17-19-34(28)22-35(29,34)21-20-32(26,33)5/h7-13,23,26,28-30H,14-22H2,1-6H3/b13-12+
	InChIKey	GRLIQRYEGDHYJO-OUKQBFOZSA-N
	Synonyms	25-Norisopropyl-9,19-cyclolanostan-22-en-24-one, 3-acetoxy-24-phenyl-4,4,14-trimethyl-; 3a,6,6,12a-Tetramethyl-1-[(2E)-1-methyl-4-oxo-4-phenyl-2-butenyl]tetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-yl acetate #
	CAS	NA
	PubChem CID	5373661
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Triterpenoids Direct Parent: Triterpenoids	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:	516.8	ALogp:	9.5
HBD:	0	HBA:	3
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	43.4	Aromatic Rings:	6
Heavy Atoms:	38	QED Weighted:	0.207

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.966	MDCK Permeability:	0.00001660
Pgp-inhibitor:	0.899	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.016
30% Bioavailability (F30%):	0.929

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.044	Plasma Protein Binding (PPB):	99.98%
Volume Distribution (VD):	1.282	Fu:	1.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.025	CYP1A2-substrate:	0.16
CYP2C19-inhibitor:	0.094	CYP2C19-substrate:	0.836
CYP2C9-inhibitor:	0.112	CYP2C9-substrate:	0.479
CYP2D6-inhibitor:	0.062	CYP2D6-substrate:	0.344
CYP3A4-inhibitor:	0.334	CYP3A4-substrate:	0.513

ADMET: Excretion

Clearance (CL):

6.423

Half-life (T1/2):

0.012

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.212
Drug-inuced Liver Injury (DILI):	0.033	AMES Toxicity:	0.024
Rat Oral Acute Toxicity:	0.245	Maximum Recommended Daily Dose:	0.776
Skin Sensitization:	0.071	Carcinogencity:	0.039
Eye Corrosion:	0.003	Eye Irritation:	0.113
Respiratory Toxicity:	0.945

*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
ENC001582		0.551			D04XPW		0.273
ENC001833		0.424			D0TB8C		0.270
ENC002119		0.375			D0R2KY		0.269
ENC003874		0.356			D06CWH		0.265
ENC002686		0.347			D03MTN		0.260
ENC003457		0.338			D0X7XG		0.258
ENC001721		0.338			D06CNP		0.252
ENC005527		0.335			D06PSS		0.250
ENC005020		0.329			D0V2JK		0.250
ENC001949		0.327			D02CJX		0.248

*Note: the compound similarity was calculated by RDKIT.