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	Asteltoxin
	Molecular Formula	C23H30O7
	IUPAC Name*	6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
	SMILES	CC[C@@H]1[C@]([C@]2([C@H]([C@H](O[C@H]2O1)/C=C/C=C/C=C/C3=C(C(=CC(=O)O3)OC)C)O)C)(C)O
	InChI	InChI=1S/C23H30O7/c1-6-18-23(4,26)22(3)20(25)16(29-21(22)30-18)12-10-8-7-9-11-15-14(2)17(27-5)13-19(24)28-15/h7-13,16,18,20-21,25-26H,6H2,1-5H3/b8-7+,11-9+,12-10+/t16-,18-,20+,21+,22+,23+/m1/s1
	InChIKey	GPXPJKFETRLRAS-AHUKKWBBSA-N
	Synonyms	Asteltoxin; 79663-49-3; EV-Toxin; 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one; 2H-Pyran-2-one,6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl]-4-methoxy-5-methyl-; (+)-asteltoxin; 2H-Pyran-2-one, 6-(6-(hexahydro-3,4-dihydroxy-3a,4-dimethyl-5-ethylfuro(2,3-b)furan-2-yl)-1,3,5-hexatrienyl)-4-methoxy-5-methyl-, (2R-(2-alpha(1E,3E,5E),3-alpha,3a-beta,4-beta,5-beta,6a-beta))-; CHEMBL3758613; CHEBI:175337; DTXSID101046614; ZINC1574763; 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrouro[2,3-b]uran-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one; NCGC00380401-01!6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
	CAS	79663-49-3
	PubChem CID	6438150
	ChEMBL ID	CHEMBL3758613

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furofurans Subclass: No Rank at Level Subclass Direct Parent: Furofurans	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:	418.5	ALogp:	2.1
HBD:	2	HBA:	7
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	94.4	Aromatic Rings:	3
Heavy Atoms:	30	QED Weighted:	0.682

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.837	MDCK Permeability:	0.00001460
Pgp-inhibitor:	0.177	Pgp-substrate:	0.242
Human Intestinal Absorption (HIA):	0.034	20% Bioavailability (F20%):	0.097
30% Bioavailability (F30%):	0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.05	Plasma Protein Binding (PPB):	77.73%
Volume Distribution (VD):	0.978	Fu:	10.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.206	CYP1A2-substrate:	0.833
CYP2C19-inhibitor:	0.137	CYP2C19-substrate:	0.749
CYP2C9-inhibitor:	0.049	CYP2C9-substrate:	0.891
CYP2D6-inhibitor:	0.626	CYP2D6-substrate:	0.902
CYP3A4-inhibitor:	0.49	CYP3A4-substrate:	0.269

ADMET: Excretion

Clearance (CL):

2.384

Half-life (T1/2):

0.592

ADMET: Toxicity

hERG Blockers:	0.302	Human Hepatotoxicity (H-HT):	0.922
Drug-inuced Liver Injury (DILI):	0.94	AMES Toxicity:	0.611
Rat Oral Acute Toxicity:	0.467	Maximum Recommended Daily Dose:	0.801
Skin Sensitization:	0.523	Carcinogencity:	0.029
Eye Corrosion:	0.004	Eye Irritation:	0.017
Respiratory Toxicity:	0.672

*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
ENC005399		0.804			D05QDC		0.248
ENC005400		0.760			D0B1IP		0.246
ENC003443		0.657			D0FG6M		0.218
ENC005994		0.538			D0E9KA		0.197
ENC003144		0.538			D0Q0PR		0.196
ENC005764		0.519			D02YIZ		0.188
ENC005765		0.519			D04JMQ		0.186
ENC005401		0.368			D0Z1ZM		0.185
ENC001413		0.293			D0G6AB		0.180
ENC005632		0.283			D03HJK		0.178

*Note: the compound similarity was calculated by RDKIT.