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	Smardaesidin A, (rel)-
	Molecular Formula	C20H28O6
	IUPAC Name*	(1S,2R,4S,9R,10S,13R,14S,15S)-2,10-dihydroxy-14-(hydroxymethyl)-5,5,13-trimethyl-16-oxapentacyclo[7.6.2.01,10.04,9.013,15]heptadecane-3,17-dione
	SMILES	C[C@]12CC[C@@]3([C@@]45CCCC([C@@H]4C(=O)[C@@H]([C@]3([C@H]1[C@@H]2CO)OC5=O)O)(C)C)O
	InChI	InChI=1S/C20H28O6/c1-16(2)5-4-6-18-13(16)11(22)14(23)20(26-15(18)24)12-10(9-21)17(12,3)7-8-19(18,20)25/h10,12-14,21,23,25H,4-9H2,1-3H3/t10-,12-,13-,14-,17+,18-,19-,20-/m0/s1
	InChIKey	GKARPIJLSMMCSR-ZSPSABHSSA-N
	Synonyms	Smardaesidin A; Smardaesidin A, (rel)-; CHEBI:69487; Q27137825
	CAS	NA
	PubChem CID	56599461
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Lactones Subclass: Gamma butyrolactones Direct Parent: Gamma butyrolactones	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:	364.4	ALogp:	0.8
HBD:	3	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	104.0	Aromatic Rings:	5
Heavy Atoms:	26	QED Weighted:	0.605

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.242	MDCK Permeability:	0.00003750
Pgp-inhibitor:	0.005	Pgp-substrate:	0.511
Human Intestinal Absorption (HIA):	0.031	20% Bioavailability (F20%):	0.108
30% Bioavailability (F30%):	0.087

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.866	Plasma Protein Binding (PPB):	54.61%
Volume Distribution (VD):	0.557	Fu:	57.20%

ADMET: Metabolism

CYP1A2-inhibitor:	0.008	CYP1A2-substrate:	0.585
CYP2C19-inhibitor:	0.018	CYP2C19-substrate:	0.774
CYP2C9-inhibitor:	0.012	CYP2C9-substrate:	0.07
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.116
CYP3A4-inhibitor:	0.247	CYP3A4-substrate:	0.225

ADMET: Excretion

Clearance (CL):

5.068

Half-life (T1/2):

0.421

ADMET: Toxicity

hERG Blockers:	0.038	Human Hepatotoxicity (H-HT):	0.091
Drug-inuced Liver Injury (DILI):	0.167	AMES Toxicity:	0.049
Rat Oral Acute Toxicity:	0.851	Maximum Recommended Daily Dose:	0.202
Skin Sensitization:	0.049	Carcinogencity:	0.876
Eye Corrosion:	0.005	Eye Irritation:	0.038
Respiratory Toxicity:	0.772

*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
ENC002731		0.412			D0KR5B		0.270
ENC001409		0.404			D0R7JT		0.265
ENC002832		0.384			D0L2LS		0.262
ENC002056		0.369			D0U3GL		0.260
ENC002917		0.337			D0Q6NZ		0.259
ENC002007		0.330			D0D1SG		0.259
ENC002918		0.326			D04VIS		0.255
ENC001193		0.325			D08PIQ		0.254
ENC001452		0.322			D0Y2YP		0.252
ENC005585		0.318			D0CW1P		0.250

*Note: the compound similarity was calculated by RDKIT.