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	Cerevisterol
	Molecular Formula	C28H46O3
	IUPAC Name*	(3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
	SMILES	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
	InChI	InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
	InChIKey	ARXHRTZAVQOQEU-BRVLHLJYSA-N
	Synonyms	Cerevisterol; Cerevisterin; 516-37-0; 6MHQ9J8E6J; CHEBI:68083; (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol; Ergosta-7,22-diene-3,5,6-triol, (3beta,5alpha,6beta,22E)-; Ergosta-7,22-diene-3beta,5alpha,6beta-triol; UNII-6MHQ9J8E6J; CHEMBL491546; SCHEMBL3277925; DTXSID001045318; HY-N3571; MFCD08274564; ZINC43620416; CS-0023859; Ergosta-7,22E-diene-3beta,5alpha,6beta-triol; 5alpha-Ergosta-7,22-diene-3beta,5,6beta-triol; (22E)-ergosta-7,22-diene-3beta,5alpha,6beta-triol; Q15410887; (3beta,5alpha,6beta,22E)-Ergosta-7,22-diene-3,5,6-triol
	CAS	516-37-0
	PubChem CID	10181133
	ChEMBL ID	CHEMBL491546

*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:	430.7	ALogp:	5.6
HBD:	3	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	60.7	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.502

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.804	MDCK Permeability:	0.00004270
Pgp-inhibitor:	0.02	Pgp-substrate:	0.985
Human Intestinal Absorption (HIA):	0.099	20% Bioavailability (F20%):	0.966
30% Bioavailability (F30%):	0.755

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	Plasma Protein Binding (PPB):	86.20%
Volume Distribution (VD):	1.099	Fu:	1.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.053	CYP1A2-substrate:	0.472
CYP2C19-inhibitor:	0.045	CYP2C19-substrate:	0.848
CYP2C9-inhibitor:	0.25	CYP2C9-substrate:	0.112
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.12
CYP3A4-inhibitor:	0.811	CYP3A4-substrate:	0.66

ADMET: Excretion

Clearance (CL):

1.913

Half-life (T1/2):

0.142

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.082
Drug-inuced Liver Injury (DILI):	0.043	AMES Toxicity:	0.006
Rat Oral Acute Toxicity:	0.911	Maximum Recommended Daily Dose:	0.97
Skin Sensitization:	0.047	Carcinogencity:	0.003
Eye Corrosion:	0.004	Eye Irritation:	0.136
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
ENC004757		1.000			D0G8OC		0.491
ENC004804		1.000			D0G5CF		0.469
ENC006034		0.777			D06JPB		0.451
ENC003121		0.777			D0N1TP		0.383
ENC004735		0.657			D01QUS		0.369
ENC001092		0.640			D0Y7LD		0.369
ENC005707		0.640			D08SVH		0.339
ENC004738		0.640			D03ZTE		0.309
ENC002327		0.615			D0G3SH		0.309
ENC002206		0.594			D0M4WA		0.307

*Note: the compound similarity was calculated by RDKIT.