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	3beta-Acetoxy-19-hydroxyandrost-5-en-17-one
	Molecular Formula	C21H30O4
	IUPAC Name*	[(3S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
	SMILES	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)CO
	InChI	InChI=1S/C21H30O4/c1-13(23)25-15-7-10-21(12-22)14(11-15)3-4-16-17-5-6-19(24)20(17,2)9-8-18(16)21/h3,15-18,22H,4-12H2,1-2H3/t15-,16-,17-,18-,20-,21+/m0/s1
	InChIKey	JDEYENFMPLMNPT-JPRZGNOKSA-N
	Synonyms	3beta-Acetoxy-19-hydroxyandrost-5-en-17-one; 2857-42-3; NSC-72259; 5J89F92ZYS; 3beta,19-Dihydroxyandrost-5-en-17-one 3-acetate; Androst-5-en-17-one, 3-(acetyloxy)-19-hydroxy-, (3.beta.)-; UNII-5J89F92ZYS; SCHEMBL11536556; CHEBI:79806; DTXSID40951249; NSC72259; ZINC4804640; 19-Hydroxy-17-oxoandrost-5-en-3-yl acetate; 19-Hydroxy-17-oxoandrost-5-en-3-yl acetate #; Androst-5-en-17-one,19-dihydroxy-, 3-acetate; 3beta-Acetoxy-19-hydroxyandrost-5-en-17-one, (+)-; Androst-5-en-17-one,3beta,19-dihydroxy-,3-acetate; Q27148942; 3.BETA.-ACETOXY-19-HYDROXYANDROST-5-EN-17-ONE; Androst-5-en-17-one, 3.beta.,19-dihydroxy-, 3-acetate; 3.BETA.,19-DIHYDROXYANDROST-5-EN-17-ONE 3-ACETATE; Androst-5-en-17-one, 3-(acetyloxy)-19-hydroxy-, (3beta)-; ANDROST-5-EN-17-ONE,3.BETA.,19-DIHYDROXY-,3-ACETATE; 3.BETA.-ACETOXY-19-HYDROXYANDROST-5-EN-17-ONE, (+)-
	CAS	2857-42-3
	PubChem CID	251635
	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: 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:	346.5	ALogp:	2.6
HBD:	1	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	63.6	Aromatic Rings:	4
Heavy Atoms:	25	QED Weighted:	0.602

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.617	MDCK Permeability:	0.00003580
Pgp-inhibitor:	0.807	Pgp-substrate:	0.315
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.046
30% Bioavailability (F30%):	0.027

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.315	Plasma Protein Binding (PPB):	79.25%
Volume Distribution (VD):	0.74	Fu:	8.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.108
CYP2C19-inhibitor:	0.021	CYP2C19-substrate:	0.542
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.048
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.073
CYP3A4-inhibitor:	0.72	CYP3A4-substrate:	0.349

ADMET: Excretion

Clearance (CL):

9.122

Half-life (T1/2):

0.625

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.446
Drug-inuced Liver Injury (DILI):	0.36	AMES Toxicity:	0.316
Rat Oral Acute Toxicity:	0.139	Maximum Recommended Daily Dose:	0.915
Skin Sensitization:	0.262	Carcinogencity:	0.924
Eye Corrosion:	0.169	Eye Irritation:	0.143
Respiratory Toxicity:	0.969

*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
ENC001475		0.500			D0K0EK		0.593
ENC003369		0.477			D06CNP		0.485
ENC001846		0.477			D0B4RU		0.473
ENC001647		0.477			D07BSQ		0.411
ENC002305		0.426			D02CJX		0.408
ENC005068		0.422			D06XMU		0.387
ENC000125		0.370			D0D2VS		0.379
ENC000961		0.364			D08TEJ		0.376
ENC001942		0.357			D0I2SD		0.366
ENC001107		0.354			D0Z1XD		0.365

*Note: the compound similarity was calculated by RDKIT.