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	Amestolkolide A
	Molecular Formula	C23H24O7
	IUPAC Name*	(1R,2R,10S,13R,15R,18R,19S)-7,7,13,18-tetramethylspiro[6,11,14,16-tetraoxahexacyclo[16.3.1.03,8.010,21.012,20.015,19]docosa-3,8,12(20)-triene-2,2'-oxirane]-5,17-dione
	SMILES	C[C@@H]1C2=C3[C@@H]4[C@H](O1)OC(=O)[C@@]4(C[C@@H]5C3[C@@H](O2)C=C6C(=CC(=O)OC6(C)C)[C@@]57CO7)C
	InChI	InChI=1S/C23H24O7/c1-9-18-16-15-12(7-22(4)17(16)19(27-9)29-20(22)25)23(8-26-23)11-6-14(24)30-21(2,3)10(11)5-13(15)28-18/h5-6,9,12-13,15,17,19H,7-8H2,1-4H3/t9-,12-,13+,15?,17-,19-,22-,23+/m1/s1
	InChIKey	WCTLLUQPCVNPKU-MUGZIZBGSA-N
	Synonyms	Amestolkolide A
	CAS	NA
	PubChem CID	139590899
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Furopyrans Subclass: No Rank at Level Subclass Direct Parent: Furopyrans	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:	412.4	ALogp:	-0.1
HBD:	0	HBA:	7
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.6	Aromatic Rings:	7
Heavy Atoms:	30	QED Weighted:	0.447

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.049	MDCK Permeability:	0.00002630
Pgp-inhibitor:	1	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.794
30% Bioavailability (F30%):	0.544

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.572	Plasma Protein Binding (PPB):	87.24%
Volume Distribution (VD):	2.945	Fu:	10.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.047	CYP1A2-substrate:	0.14
CYP2C19-inhibitor:	0.588	CYP2C19-substrate:	0.683
CYP2C9-inhibitor:	0.538	CYP2C9-substrate:	0.008
CYP2D6-inhibitor:	0.013	CYP2D6-substrate:	0.069
CYP3A4-inhibitor:	0.602	CYP3A4-substrate:	0.666

ADMET: Excretion

Clearance (CL):

4.716

Half-life (T1/2):

0.36

ADMET: Toxicity

hERG Blockers:	0.387	Human Hepatotoxicity (H-HT):	0.794
Drug-inuced Liver Injury (DILI):	0.635	AMES Toxicity:	0.863
Rat Oral Acute Toxicity:	0.521	Maximum Recommended Daily Dose:	0.905
Skin Sensitization:	0.912	Carcinogencity:	0.341
Eye Corrosion:	0.004	Eye Irritation:	0.012
Respiratory Toxicity:	0.589

*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
ENC002931		0.550			D0Y2YP		0.219
ENC003843		0.532			D0D2TN		0.219
ENC005628		0.449			D04SFH		0.218
ENC005627		0.442			D04GJN		0.218
ENC004709		0.397			D0KR9U		0.213
ENC003925		0.372			D02JNM		0.213
ENC003926		0.350			D06AEO		0.213
ENC002851		0.340			D0Z4ZT		0.212
ENC002903		0.318			D0K7LU		0.211
ENC000924		0.309			D0D2VS		0.210

*Note: the compound similarity was calculated by RDKIT.