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	Ergosta-4,6,8(14),22-tetraen-3-one
	Molecular Formula	C28H40O
	IUPAC Name*	(9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
	SMILES	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3CC[C@]12C)C
	InChI	InChI=1S/C28H40O/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/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
	InChIKey	OIMXTYUHMBQQJM-HSVWHVBGSA-N
	Synonyms	Ergosta-4,6,8(14),22-tetraen-3-one; 19254-69-4; Ergone; Ergosta-4,6,8(14),22-tetraen-3-one, (22E)-; RI51Y55U8P; (22E)-Ergosta-4,6,8(14),22-tetraen-3-one; (9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one; (22e,24r)-ergosta-4,6,8(14),22-tetraen-3-one; UNII-RI51Y55U8P; SCHEMBL6365010; CHEMBL3588948; CHEBI:69431; DTXSID201296846; ZINC5761087; NSC785136; AKOS022184779; NSC-785136; (22E)-Ergosta-4,6,8(14),22-tetren-3-one; 24-methylcholesta-4,6,8(14),22-tetraen-3-one; Q27104972; (22E)-4,6,8(14),22-ERGOSTATETRAEN-3-ONE
	CAS	19254-69-4
	PubChem CID	6441416
	ChEMBL ID	CHEMBL3588948

*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:	392.6	ALogp:	6.8
HBD:	0	HBA:	1
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	17.1	Aromatic Rings:	4
Heavy Atoms:	29	QED Weighted:	0.449

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.091	MDCK Permeability:	0.00001830
Pgp-inhibitor:	1	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.982
30% Bioavailability (F30%):	0.888

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	91.65%
Volume Distribution (VD):	1.864	Fu:	1.91%

ADMET: Metabolism

CYP1A2-inhibitor:	0.115	CYP1A2-substrate:	0.788
CYP2C19-inhibitor:	0.516	CYP2C19-substrate:	0.958
CYP2C9-inhibitor:	0.519	CYP2C9-substrate:	0.163
CYP2D6-inhibitor:	0.382	CYP2D6-substrate:	0.41
CYP3A4-inhibitor:	0.905	CYP3A4-substrate:	0.924

ADMET: Excretion

Clearance (CL):

1.039

Half-life (T1/2):

0.244

ADMET: Toxicity

hERG Blockers:	0.431	Human Hepatotoxicity (H-HT):	0.249
Drug-inuced Liver Injury (DILI):	0.151	AMES Toxicity:	0.021
Rat Oral Acute Toxicity:	0.678	Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.957	Carcinogencity:	0.024
Eye Corrosion:	0.004	Eye Irritation:	0.035
Respiratory Toxicity:	0.942

*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
ENC004737		1.000			D06JPB		0.379
ENC004022		1.000			D0G8OC		0.368
ENC003368		0.852			D0G5CF		0.361
ENC003739		0.800			D0G8BV		0.346
ENC003880		0.780			D0F1UL		0.346
ENC003667		0.778			D04GJN		0.298
ENC004736		0.758			D0Z1XD		0.294
ENC004834		0.742			D06XMU		0.287
ENC004998		0.737			D07BSQ		0.286
ENC002984		0.688			D04ATM		0.284

*Note: the compound similarity was calculated by RDKIT.