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 C
	Molecular Formula	C19H25NO4
	IUPAC Name*	6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-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)NCCO
	InChI	InChI=1S/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13+,14+,18+/m0/s1
	InChIKey	FDLXGUBSZCJEGE-HNSFDTNUSA-N
	Synonyms	solanapyrone C; 88899-59-6; 6-[(1R,2S,4aR,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde; 4-[(2-hydroxyethyl)amino]-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:38239; DTXSID501008563; 6-((1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-4-(2-hydroxyethylamino)-2-oxo-pyran-3-carbaldehyde; Q27117419; 4-[(2-Hydroxyethyl)amino]-6-(2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-oxo-2H-pyran-3-carbaldehyde
	CAS	88899-59-6
	PubChem CID	181959
	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:	331.4	ALogp:	3.6
HBD:	2	HBA:	5
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	75.6	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.634

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.016	MDCK Permeability:	0.00007090
Pgp-inhibitor:	0	Pgp-substrate:	0.472
Human Intestinal Absorption (HIA):	0.667	20% Bioavailability (F20%):	0.163
30% Bioavailability (F30%):	0.572

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.495	Plasma Protein Binding (PPB):	92.76%
Volume Distribution (VD):	1.721	Fu:	5.77%

ADMET: Metabolism

CYP1A2-inhibitor:	0.808	CYP1A2-substrate:	0.676
CYP2C19-inhibitor:	0.157	CYP2C19-substrate:	0.589
CYP2C9-inhibitor:	0.522	CYP2C9-substrate:	0.15
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.334
CYP3A4-inhibitor:	0.886	CYP3A4-substrate:	0.156

ADMET: Excretion

Clearance (CL):

3.107

Half-life (T1/2):

0.137

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.626
Drug-inuced Liver Injury (DILI):	0.766	AMES Toxicity:	0.038
Rat Oral Acute Toxicity:	0.149	Maximum Recommended Daily Dose:	0.444
Skin Sensitization:	0.51	Carcinogencity:	0.582
Eye Corrosion:	0.086	Eye Irritation:	0.186
Respiratory Toxicity:	0.937

*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
ENC002059		0.716			D07GRH		0.236
ENC000866		0.688			D0U0XD		0.216
ENC003708		0.684			D0I0DQ		0.214
ENC002108		0.605			D00ZFP		0.214
ENC003756		0.500			D0I5DS		0.205
ENC003771		0.341			D0T0LU		0.204
ENC003767		0.328			D0IL7L		0.198
ENC001414		0.297			D0D1SG		0.198
ENC001860		0.265			D0W8SB		0.198
ENC002200		0.258			D04UZT		0.197

*Note: the compound similarity was calculated by RDKIT.