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	Solanapyrone A
	Molecular Formula	C18H22O4
	IUPAC Name*	6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde
	SMILES	C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)OC
	InChI	InChI=1S/C18H22O4/c1-11-7-8-12-5-3-4-6-13(12)17(11)16-9-15(21-2)14(10-19)18(20)22-16/h7-13,17H,3-6H2,1-2H3/t11-,12+,13+,17+/m0/s1
	InChIKey	AWQLNKJBXASXDU-SFDCBXKLSA-N
	Synonyms	Solanapyrone A; (-)-Solanapyrone A; 88899-61-0; 4-Methoxy-6-((1R,2S,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)-2-oxo-2H-pyran-3-carboxaldehyde; 6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-methoxy-2-oxopyran-3-carbaldehyde; 4-methoxy-6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-oxo-2H-pyran-3-carbaldehyde; CHEBI:38229; DTXSID101043634; 2H-Pyran-3-carboxaldehyde, 4-methoxy-6-(1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)-2-oxo-, (1R-(1alpha,2beta,4aalpha,8aalpha))-; C20201; Q27117415; 2H-Pyran-3-carboxaldehyde, 4-methoxy-6-((1R,2S,4aR,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2-methyl-1-naphthalenyl)-2-oxo-; 4-Methoxy-6-((1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-oxo-2H-pyran-3-carboxaldehyde
	CAS	88899-61-0
	PubChem CID	119326
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyrans Subclass: Pyranones and derivatives Direct Parent: Pyranones and derivatives	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:	302.4	ALogp:	3.7
HBD:	0	HBA:	4
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	52.6	Aromatic Rings:	3
Heavy Atoms:	22	QED Weighted:	0.617

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.669	MDCK Permeability:	0.00002890
Pgp-inhibitor:	0.002	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.095	20% Bioavailability (F20%):	0.186
30% Bioavailability (F30%):	0.936

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.208	Plasma Protein Binding (PPB):	94.86%
Volume Distribution (VD):	1.768	Fu:	4.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.804	CYP1A2-substrate:	0.911
CYP2C19-inhibitor:	0.716	CYP2C19-substrate:	0.847
CYP2C9-inhibitor:	0.678	CYP2C9-substrate:	0.354
CYP2D6-inhibitor:	0.034	CYP2D6-substrate:	0.745
CYP3A4-inhibitor:	0.905	CYP3A4-substrate:	0.343

ADMET: Excretion

Clearance (CL):

3.411

Half-life (T1/2):

0.118

ADMET: Toxicity

hERG Blockers:	0.013	Human Hepatotoxicity (H-HT):	0.164
Drug-inuced Liver Injury (DILI):	0.752	AMES Toxicity:	0.053
Rat Oral Acute Toxicity:	0.585	Maximum Recommended Daily Dose:	0.366
Skin Sensitization:	0.218	Carcinogencity:	0.664
Eye Corrosion:	0.687	Eye Irritation:	0.472
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
ENC003708		0.841			D07GRH		0.238
ENC002059		0.779			D03DIG		0.238
ENC002108		0.746			D0T6RC		0.238
ENC000978		0.688			D0X5KF		0.238
ENC003756		0.541			D0E9CD		0.227
ENC003771		0.349			D0P0RX		0.225
ENC003767		0.333			D09OBB		0.224
ENC001414		0.302			D0R9VR		0.220
ENC003553		0.301			D0K7LU		0.220
ENC002425		0.301			D0D2VS		0.218

*Note: the compound similarity was calculated by RDKIT.