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	2α-acetoxystachybotrylactam acetate
	Molecular Formula	C27H35NO7
	IUPAC Name*	(3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl)acetate
	SMILES	CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1OC(C)=O
	InChI	InChI=1S/C27H35NO7/c1-13-7-8-21-25(4,5)23(34-15(3)30)20(33-14(2)29)11-26(21,6)27(13)10-17-19(31)9-16-18(22(17)35-27)12-28-24(16)32/h9,13,20-21,23,31H,7-8,10-12H2,1-6H3,(H,28,32)/t13-,20-,21-,23+,26-,27+/m0/s1
	InChIKey	QBNJJIMKFSSAPW-YHGXLSETSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Isoindoles and derivative Subclass: Isoindolines Direct Parent: Isoindolones	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:	485.58	ALogp:	3.7
HBD:	2	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	111.2	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.599

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.837	MDCK Permeability:	0.00001200
Pgp-inhibitor:	0.139	Pgp-substrate:	0.944
Human Intestinal Absorption (HIA):	0.356	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.079

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.357	Plasma Protein Binding (PPB):	94.60%
Volume Distribution (VD):	0.555	Fu:	15.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.042	CYP1A2-substrate:	0.096
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.336
CYP2C9-inhibitor:	0.192	CYP2C9-substrate:	0.907
CYP2D6-inhibitor:	0.834	CYP2D6-substrate:	0.342
CYP3A4-inhibitor:	0.375	CYP3A4-substrate:	0.448

ADMET: Excretion

Clearance (CL):

5.258

Half-life (T1/2):

0.311

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.664
Drug-inuced Liver Injury (DILI):	0.609	AMES Toxicity:	0.013
Rat Oral Acute Toxicity:	0.882	Maximum Recommended Daily Dose:	0.856
Skin Sensitization:	0.134	Carcinogencity:	0.028
Eye Corrosion:	0.003	Eye Irritation:	0.049
Respiratory Toxicity:	0.199

*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
ENC003259		0.802			D0H2MO		0.275
ENC001975		0.657			D0G7KJ		0.262
ENC003017		0.657			D08BDT		0.262
ENC003009		0.657			D0V2JK		0.261
ENC002673		0.623			D0X4RS		0.261
ENC005396		0.623			D0X7XG		0.260
ENC003020		0.623			D09WYX		0.253
ENC002994		0.593			D0AA0L		0.250
ENC003014		0.549			D02CNR		0.246
ENC002009		0.540			D0Z8HG		0.246

*Note: the compound similarity was calculated by RDKIT.