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	Episterol
	Molecular Formula	C28H46O
	IUPAC Name*	(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
	SMILES	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
	InChI	InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1
	InChIKey	BTCAEOLDEYPGGE-JVAZTMFWSA-N
	Synonyms	Episterol; 474-68-0; 24-methylene-cholest-7-en-3beta-ol; Ergosta-7,24(28)-dien-3-ol; LMST01030115; CHEBI:23929; DTXSID40963827; 5a-ergosta-7,24(28)-dien-3b-ol; (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol; 5alpha-ergosta-7,24(28)-dien-3beta-ol; (3beta,5alpha)-ergosta-7,24(28)-dien-3-ol; Ergosta-7,24(28)-dien-3-ol, (3beta,5alpha)-; Q61014523
	CAS	474-68-0
	PubChem CID	5283662
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Ergostane steroids Direct Parent: Ergosterols and derivativ	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:	398.7	ALogp:	8.4
HBD:	1	HBA:	1
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	20.2	Aromatic Rings:	4
Heavy Atoms:	29	QED Weighted:	0.467

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.641	MDCK Permeability:	0.00004510
Pgp-inhibitor:	0.234	Pgp-substrate:	0.015
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.989
30% Bioavailability (F30%):	0.935

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.025	Plasma Protein Binding (PPB):	96.65%
Volume Distribution (VD):	1.1	Fu:	1.80%

ADMET: Metabolism

CYP1A2-inhibitor:	0.149	CYP1A2-substrate:	0.282
CYP2C19-inhibitor:	0.146	CYP2C19-substrate:	0.917
CYP2C9-inhibitor:	0.292	CYP2C9-substrate:	0.156
CYP2D6-inhibitor:	0.055	CYP2D6-substrate:	0.884
CYP3A4-inhibitor:	0.85	CYP3A4-substrate:	0.367

ADMET: Excretion

Clearance (CL):

7.299

Half-life (T1/2):

0.047

ADMET: Toxicity

hERG Blockers:	0.038	Human Hepatotoxicity (H-HT):	0.107
Drug-inuced Liver Injury (DILI):	0.051	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.036	Maximum Recommended Daily Dose:	0.641
Skin Sensitization:	0.521	Carcinogencity:	0.026
Eye Corrosion:	0.819	Eye Irritation:	0.69
Respiratory Toxicity:	0.41

*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
ENC005968		1.000			D0G3SH		0.481
ENC004735		0.667			D03ZTE		0.481
ENC002718		0.588			D0Y7LD		0.455
ENC003557		0.560			D0M4WA		0.434
ENC000609		0.481			D0OR2L		0.395
ENC005630		0.477			D0K5WS		0.374
ENC000125		0.477			D00VZZ		0.371
ENC000961		0.468			D08SVH		0.361
ENC001107		0.455			D0B4RU		0.346
ENC001008		0.455			D02ZGI		0.339

*Note: the compound similarity was calculated by RDKIT.