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-6,22-diene-3beta,5alpha,8alpha-triol
	Molecular Formula	C28H46O3
	IUPAC Name*	(3S,5S,8S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,8-triol
	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@@]2(C=C[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
	InChI	InChI=1S/C28H46O3/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(26,30)15-16-28(23,24)31/h7-8,15-16,18-24,29-31H,9-14,17H2,1-6H3/b8-7+/t19-,20+,21-,22+,23+,24+,25+,26+,27+,28-/m0/s1
	InChIKey	UPJVQRZPXLZUET-KGHQQZOUSA-N
	Synonyms	CHEMBL464314; Ergosta-6,22-diene-3beta,5alpha,8alpha-triol; (8S,22E)-5alpha-Ergosta-6,22-diene-3beta,5,8alpha-triol
	CAS	NA
	PubChem CID	15251535
	ChEMBL ID	CHEMBL464314

*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:	5.7
HBD:	3	HBA:	3
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	60.7	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.502

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.806	MDCK Permeability:	0.00001960
Pgp-inhibitor:	0.001	Pgp-substrate:	0.973
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.825
30% Bioavailability (F30%):	0.275

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.254	Plasma Protein Binding (PPB):	88.86%
Volume Distribution (VD):	0.991	Fu:	1.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023	CYP1A2-substrate:	0.855
CYP2C19-inhibitor:	0.05	CYP2C19-substrate:	0.857
CYP2C9-inhibitor:	0.18	CYP2C9-substrate:	0.046
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.062
CYP3A4-inhibitor:	0.85	CYP3A4-substrate:	0.899

ADMET: Excretion

Clearance (CL):

2.068

Half-life (T1/2):

0.131

ADMET: Toxicity

hERG Blockers:	0.279	Human Hepatotoxicity (H-HT):	0.229
Drug-inuced Liver Injury (DILI):	0.007	AMES Toxicity:	0.001
Rat Oral Acute Toxicity:	0.399	Maximum Recommended Daily Dose:	0.984
Skin Sensitization:	0.154	Carcinogencity:	0.003
Eye Corrosion:	0.004	Eye Irritation:	0.048
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
ENC004740		0.700			D0G8OC		0.439
ENC005015		0.700			D0G5CF		0.407
ENC001640		0.700			D06JPB		0.402
ENC005013		0.700			D0Y7LD		0.347
ENC005779		0.700			D0N1TP		0.328
ENC005438		0.615			D01QUS		0.305
ENC001984		0.615			D03ZTE		0.288
ENC004757		0.615			D0G3SH		0.288
ENC004804		0.615			D08SVH		0.287
ENC006034		0.575			D0M4WA		0.287

*Note: the compound similarity was calculated by RDKIT.