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	Ergosterol peroxide
	Molecular Formula	C28H44O3
	IUPAC Name*	(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
	SMILES	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
	InChI	InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
	InChIKey	VXOZCESVZIRHCJ-KGHQQZOUSA-N
	Synonyms	Ergosterol peroxide; Ergosterol endoperoxide; Ergosterol-5,8-peroxide; Peroxyergosterol; 2061-64-5; Ergosterol 5alpha,8alpha-epidioxide; UG9TN81TGH; CHEMBL434750; CHEBI:65858; 5alpha,8alpha-epidioxyergosta-6,22-dien-3beta-ol; NSC31324; NSC-31324; (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol; 5alpha,8alpha-epidioxy-22E-ergosta-6,22-dien-3beta-ol; (22E,24R)-5alpha,8alpha-epidioxyergosta-6,22-dien-3beta-ol; (24R)-5alpha,8alpha-epidioxy-24-methylcholesta-6,22-dien-3beta-ol; NSC 31324; (3S,5S,8S,9R,10R,13R,14R,17R)-17-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-2H-5,8-epidioxycyclopenta[a]phenanthren-3-ol; UNII-UG9TN81TGH; (3beta,5alpha,8alpha,22E)-5,8-epidioxyergosta-6,22-dien-3-ol; 5.alpha.,8.alpha.-Ergosta-6,22-dien-3.beta.-ol, 5,8-epidioxy-; Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3.beta.,5.alpha.,8.alpha.,22E)-; Ergosterol 5.alpha.,8.alpha.-epidioxide; Ergosterol 5-alpha,8-alpha-epidioxide; BRN 0096852; ERGOSTERYL PEROXIDE; 5-19-03-00043 (Beilstein Handbook Reference); Ergosterol Peroxide_120246; SCHEMBL3281353; ERGOSTEROL 5,8-PEROXIDE; 5,8-Epidioxy-5-alpha,8-alpha-ergosta-6,22-dien-3-beta-ol; DTXSID501021533; HY-N3845; BDBM50334064; ZINC38139718; ERGOSTEROL ENDOPEROXIDE [INCI]; CS-0024320; 5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTEROL; 5.alpha.,22-dien-3.beta.-ol, 5,8-epidioxy-; 5alpha,8alpha-Epidioxyergosta-6,22-diene-3beta-ol; Q5385831; 5-alpha,8-alpha-ERGOSTA-6,22-DIEN-3-beta-OL, 5,8-EPIDIOXY-; Ergosta-6, 5,8-epidioxy-, (3.beta.,5.alpha.,8.alpha.,22E)-; (22E)-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIEN-3.BETA.-OL; (24R)-ERGOST-5.ALPHA.,8.ALPHA.-EPIDIOXY-6,22-DIEN-3.BETA.-OL; 3.BETA.-HYDROXY-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIENE; Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3-beta,5-alpha,8-alpha,22E)-; Ergosta-6,22-dien-3-ol, 5,8-epidioxy-, (3beta,5alpha,8alpha,22E)-; (22E,24R)-5.ALPHA.,8.ALPHA.-EPIDIOXYERGOSTA-6,22-DIEN-3.BETA.-OL; 5.ALPHA.,8.ALPHA.-EPIDOXY-(22E,24R)-ERGOSTA-6,22-DIEN-3.BETA.-OL; (1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-ol
	CAS	2061-64-5
	PubChem CID	5351516
	ChEMBL ID	CHEMBL434750

*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:	6.7
HBD:	1	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	38.7	Aromatic Rings:	6
Heavy Atoms:	31	QED Weighted:	0.414

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.849	MDCK Permeability:	0.00001820
Pgp-inhibitor:	0.002	Pgp-substrate:	0.663
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.027
30% Bioavailability (F30%):	0.038

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.066	Plasma Protein Binding (PPB):	90.01%
Volume Distribution (VD):	1.146	Fu:	2.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035	CYP1A2-substrate:	0.954
CYP2C19-inhibitor:	0.078	CYP2C19-substrate:	0.95
CYP2C9-inhibitor:	0.265	CYP2C9-substrate:	0.034
CYP2D6-inhibitor:	0.026	CYP2D6-substrate:	0.142
CYP3A4-inhibitor:	0.915	CYP3A4-substrate:	0.929

ADMET: Excretion

Clearance (CL):

3.268

Half-life (T1/2):

0.123

ADMET: Toxicity

hERG Blockers:	0.78	Human Hepatotoxicity (H-HT):	0.891
Drug-inuced Liver Injury (DILI):	0.012	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.778	Maximum Recommended Daily Dose:	0.985
Skin Sensitization:	0.345	Carcinogencity:	0.011
Eye Corrosion:	0.006	Eye Irritation:	0.047
Respiratory Toxicity:	0.983

*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
ENC004740		1.000			D0G8OC		0.431
ENC005015		1.000			D06JPB		0.395
ENC005013		1.000			D0G5CF		0.388
ENC005779		1.000			D0Y7LD		0.341
ENC004858		0.794			D0N1TP		0.302
ENC002327		0.700			D01QUS		0.280
ENC004857		0.654			D0G3SH		0.264
ENC005014		0.654			D03ZTE		0.264
ENC004030		0.654			D0M4WA		0.263
ENC006034		0.579			D08SVH		0.263

*Note: the compound similarity was calculated by RDKIT.