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	Cytosporin D
	Molecular Formula	C19H30O5
	IUPAC Name*	(1aS,2R,4aS,7S,8aR)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
	SMILES	CCCCC/C=C/C1=C([C@H]2[C@]3(C[C@@H](C(O2)(C)C)O)[C@H]([C@@H]1O)O3)CO
	InChI	InChI=1S/C19H30O5/c1-4-5-6-7-8-9-12-13(11-20)16-19(17(24-19)15(12)22)10-14(21)18(2,3)23-16/h8-9,14-17,20-22H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17-,19+/m0/s1
	InChIKey	BAJVQMTZYHWAMD-UDIPEWIUSA-N
	Synonyms	Cytosporin D; CHEMBL4442474; CHEBI:70039; Q27138378; (1aS,2R,4aS,7S,8aR)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
	CAS	NA
	PubChem CID	24882685
	ChEMBL ID	CHEMBL4442474

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxanes Subclass: No Rank at Level Subclass Direct Parent: Oxanes	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:	338.4	ALogp:	0.7
HBD:	3	HBA:	5
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	82.4	Aromatic Rings:	3
Heavy Atoms:	24	QED Weighted:	0.512

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.714	MDCK Permeability:	0.00002340
Pgp-inhibitor:	0.914	Pgp-substrate:	0.89
Human Intestinal Absorption (HIA):	0.018	20% Bioavailability (F20%):	0.468
30% Bioavailability (F30%):	0.435

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.319	Plasma Protein Binding (PPB):	73.11%
Volume Distribution (VD):	1.392	Fu:	29.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.085
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.609
CYP2C9-inhibitor:	0.02	CYP2C9-substrate:	0.09
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.187
CYP3A4-inhibitor:	0.037	CYP3A4-substrate:	0.214

ADMET: Excretion

Clearance (CL):

5.833

Half-life (T1/2):

0.58

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.806
Drug-inuced Liver Injury (DILI):	0.901	AMES Toxicity:	0.426
Rat Oral Acute Toxicity:	0.891	Maximum Recommended Daily Dose:	0.97
Skin Sensitization:	0.919	Carcinogencity:	0.725
Eye Corrosion:	0.079	Eye Irritation:	0.623
Respiratory Toxicity:	0.978

*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
ENC004326		1.000			D0N3NO		0.239
ENC004327		0.787			D06FEA		0.239
ENC003663		0.772			D09SRR		0.237
ENC003598		0.763			D0V0IX		0.236
ENC004330		0.750			D0HR8Z		0.233
ENC002977		0.740			D0H2YX		0.231
ENC004329		0.740			D07PCI		0.227
ENC004325		0.727			D0P1FO		0.226
ENC004324		0.679			D04RGA		0.220
ENC004331		0.671			D04VIS		0.218

*Note: the compound similarity was calculated by RDKIT.