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	Simplicildone K
	Molecular Formula	C32H34O8
	IUPAC Name*	10-[[(3R,3aR,9aR)-7-hydroxy-3,5,8,9a-tetramethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-6-yl]methyl]-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
	SMILES	C[C@H]1CO[C@]2([C@@H]1CC3=C(C(=C(C(=C3O2)C)O)CC4=C(C=C(C5=C4OC6=C(C(=C(C=C6C)O)C)OC5=O)C)O)C)C
	InChI	InChI=1S/C32H34O8/c1-13-8-24(34)21(30-25(13)31(36)39-29-17(5)23(33)9-14(2)27(29)38-30)10-19-16(4)20-11-22-15(3)12-37-32(22,7)40-28(20)18(6)26(19)35/h8-9,15,22,33-35H,10-12H2,1-7H3/t15-,22+,32+/m0/s1
	InChIKey	BKGMYCGLQMQPCU-TUVZPUFFSA-N
	Synonyms	Simplicildone K
	CAS	NA
	PubChem CID	146683463
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Depsides and depsidones Subclass: No Rank at Level Subclass Direct Parent: Depsides and depsidones	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:	546.6	ALogp:	6.6
HBD:	3	HBA:	8
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	115.0	Aromatic Rings:	6
Heavy Atoms:	40	QED Weighted:	0.257

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.594	MDCK Permeability:	0.00002210
Pgp-inhibitor:	0.799	Pgp-substrate:	0.399
Human Intestinal Absorption (HIA):	0.38	20% Bioavailability (F20%):	0.608
30% Bioavailability (F30%):	0.695

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.01	Plasma Protein Binding (PPB):	100.27%
Volume Distribution (VD):	0.38	Fu:	0.82%

ADMET: Metabolism

CYP1A2-inhibitor:	0.049	CYP1A2-substrate:	0.942
CYP2C19-inhibitor:	0.191	CYP2C19-substrate:	0.384
CYP2C9-inhibitor:	0.228	CYP2C9-substrate:	0.858
CYP2D6-inhibitor:	0.001	CYP2D6-substrate:	0.334
CYP3A4-inhibitor:	0.085	CYP3A4-substrate:	0.86

ADMET: Excretion

Clearance (CL):

7.669

Half-life (T1/2):

0.207

ADMET: Toxicity

hERG Blockers:	0.011	Human Hepatotoxicity (H-HT):	0.321
Drug-inuced Liver Injury (DILI):	0.854	AMES Toxicity:	0.034
Rat Oral Acute Toxicity:	0.96	Maximum Recommended Daily Dose:	0.939
Skin Sensitization:	0.941	Carcinogencity:	0.099
Eye Corrosion:	0.003	Eye Irritation:	0.899
Respiratory Toxicity:	0.632

*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
ENC003923		0.563			D03RTK		0.244
ENC003921		0.556			D06XZW		0.242
ENC003922		0.556			D0FX2Q		0.235
ENC002703		0.513			D0V6OA		0.230
ENC003917		0.510			D04ITO		0.223
ENC003919		0.504			D0G4OD		0.217
ENC003845		0.500			D0WY9N		0.216
ENC003920		0.488			D0G3DL		0.213
ENC003918		0.487			D08LTU		0.210
ENC003924		0.478			D05CHI		0.207

*Note: the compound similarity was calculated by RDKIT.