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	(22E,24R)-ergosta-5alpha,6alpha-epoxide-8,22-diene-3beta,7alpha-diol
	Molecular Formula	C28H44O3
	IUPAC Name*	(2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol
	SMILES	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2[C@@H]([C@H]4[C@@]5([C@@]3(CC[C@@H](C5)O)C)O4)O)C
	InChI	InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-21,24-25,29-30H,9-15H2,1-6H3/b8-7+/t17-,18+,19-,20+,21-,24-,25-,26+,27+,28-/m0/s1
	InChIKey	PCIZFQVDNDHRPP-WOIVZMLFSA-N
	Synonyms	(22E,24R)-ergosta-5alpha,6alpha-epoxide-8,22-diene-3beta,7alpha-diol; 5alpha,6alpha-epoxyergosta-8,22-diene-3beta,7alpha-diol; CHEBI:70339; DTXSID601275129; Q27138680; (22E)-5alpha,6alpha-Epoxyergosta-8,22-diene-3beta,7alpha-diol; 5alpha,6alpha-epoxy-(22e)-ergosta-8,22-dien-3beta,7alpha-diol; (3beta,5alpha,6alpha,7alpha,22E)-5,6-epoxyergosta-8,22-diene-3,7-diol; (2R,5S,7R,9S,10S,12R,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10-diol; 16250-61-6
	CAS	16250-61-6
	PubChem CID	12019948
	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: Ergostane steroids	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:	428.6	ALogp:	5.1
HBD:	2	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	53.0	Aromatic Rings:	5
Heavy Atoms:	31	QED Weighted:	0.439

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.865	MDCK Permeability:	0.00003290
Pgp-inhibitor:	0.022	Pgp-substrate:	0.957
Human Intestinal Absorption (HIA):	0.013	20% Bioavailability (F20%):	0.767
30% Bioavailability (F30%):	0.57

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.047	Plasma Protein Binding (PPB):	86.32%
Volume Distribution (VD):	1.148	Fu:	1.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.032	CYP1A2-substrate:	0.751
CYP2C19-inhibitor:	0.056	CYP2C19-substrate:	0.941
CYP2C9-inhibitor:	0.256	CYP2C9-substrate:	0.063
CYP2D6-inhibitor:	0.011	CYP2D6-substrate:	0.175
CYP3A4-inhibitor:	0.812	CYP3A4-substrate:	0.871

ADMET: Excretion

Clearance (CL):

3.074

Half-life (T1/2):

0.134

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.152
Drug-inuced Liver Injury (DILI):	0.037	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.777	Maximum Recommended Daily Dose:	0.945
Skin Sensitization:	0.039	Carcinogencity:	0.005
Eye Corrosion:	0.004	Eye Irritation:	0.041
Respiratory Toxicity:	0.957

*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
ENC003121		0.631			D0G8OC		0.500
ENC006034		0.631			D0G5CF		0.491
ENC004757		0.594			D06JPB		0.473
ENC005438		0.594			D0N1TP		0.392
ENC001984		0.594			D01QUS		0.366
ENC004804		0.594			D08SVH		0.347
ENC006033		0.575			D0Y7LD		0.333
ENC005610		0.555			D0K5WS		0.315
ENC004864		0.555			D0T2PL		0.295
ENC006035		0.555			D05BTM		0.295

*Note: the compound similarity was calculated by RDKIT.