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	Asperergoster A
	Molecular Formula	C28H40O4
	IUPAC Name*	(9R,10R,12R,13R,15S,17R)-12,15-dihydroxy-17-[(E,2R,5S)-6-hydroxy-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)O)[C@H]1C[C@@H](C2=C3C=CC4=CC(=O)CC[C@@]4([C@H]3C[C@H]([C@]12C)O)C)O
	InChI	InChI=1S/C28H40O4/c1-16(7-8-17(2)26(3,4)32)21-14-23(30)25-20-10-9-18-13-19(29)11-12-27(18,5)22(20)15-24(31)28(21,25)6/h7-10,13,16-17,21-24,30-32H,11-12,14-15H2,1-6H3/b8-7+/t16-,17+,21-,22+,23+,24-,27+,28+/m1/s1
	InChIKey	RDZXYBLXIRJYJG-LSJGDYQFSA-N
	Synonyms	Asperergoster A
	CAS	NA
	PubChem CID	156582410
	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: 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:	440.6	ALogp:	2.8
HBD:	3	HBA:	4
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	77.8	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.537

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.927	MDCK Permeability:	0.00002000
Pgp-inhibitor:	0.999	Pgp-substrate:	0.959
Human Intestinal Absorption (HIA):	0.617	20% Bioavailability (F20%):	0.942
30% Bioavailability (F30%):	0.845

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.275	Plasma Protein Binding (PPB):	87.69%
Volume Distribution (VD):	1.204	Fu:	2.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.107
CYP2C19-inhibitor:	0.028	CYP2C19-substrate:	0.813
CYP2C9-inhibitor:	0.101	CYP2C9-substrate:	0.153
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.118
CYP3A4-inhibitor:	0.55	CYP3A4-substrate:	0.736

ADMET: Excretion

Clearance (CL):

1.706

Half-life (T1/2):

0.752

ADMET: Toxicity

hERG Blockers:	0.533	Human Hepatotoxicity (H-HT):	0.419
Drug-inuced Liver Injury (DILI):	0.158	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.961	Maximum Recommended Daily Dose:	0.998
Skin Sensitization:	0.911	Carcinogencity:	0.044
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.965

*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
ENC004999		0.842			D0N1TP		0.388
ENC004997		0.794			D0G5CF		0.302
ENC003739		0.631			D0F1UL		0.293
ENC004998		0.541			D05BTM		0.273
ENC003880		0.514			D0T2PL		0.273
ENC004737		0.495			D01QUS		0.271
ENC004022		0.495			D0G8OC		0.267
ENC001861		0.495			D04SFH		0.262
ENC003368		0.482			D06XMU		0.261
ENC004834		0.474			D06JPB		0.258

*Note: the compound similarity was calculated by RDKIT.