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 C
	Molecular Formula	C26H30O9
	IUPAC Name*	[(1R,2S,12S,14R,17R,19R,21S)-2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,10-dien-11-yl]methyl acetate
	SMILES	C[C@@H]1C(=O)[C@@H]2[C@@H]3[C@H](O1)OC(=O)[C@@]3(C[C@@H]4[C@@]2(C(=O)C=C5C(=C4COC(=O)C)CC(=O)OC5(C)C)C)C
	InChI	InChI=1S/C26H30O9/c1-11-21(30)19-20-22(33-11)34-23(31)25(20,5)9-16-14(10-32-12(2)27)13-7-18(29)35-24(3,4)15(13)8-17(28)26(16,19)6/h8,11,16,19-20,22H,7,9-10H2,1-6H3/t11-,16+,19+,20-,22-,25-,26-/m1/s1
	InChIKey	MZYSDGMJSZVIFW-WIJZQXSHSA-N
	Synonyms	Amestolkolide C
	CAS	NA
	PubChem CID	139590897
	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:	486.5	ALogp:	0.2
HBD:	0	HBA:	9
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	122.0	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.271	MDCK Permeability:	0.00002830
Pgp-inhibitor:	0.992	Pgp-substrate:	0.053
Human Intestinal Absorption (HIA):	0.065	20% Bioavailability (F20%):	0.748
30% Bioavailability (F30%):	0.575

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.502	Plasma Protein Binding (PPB):	59.60%
Volume Distribution (VD):	0.648	Fu:	46.32%

ADMET: Metabolism

CYP1A2-inhibitor:	0.016	CYP1A2-substrate:	0.09
CYP2C19-inhibitor:	0.086	CYP2C19-substrate:	0.213
CYP2C9-inhibitor:	0.054	CYP2C9-substrate:	0.03
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.046
CYP3A4-inhibitor:	0.507	CYP3A4-substrate:	0.638

ADMET: Excretion

Clearance (CL):

6.735

Half-life (T1/2):

0.781

ADMET: Toxicity

hERG Blockers:	0.005	Human Hepatotoxicity (H-HT):	0.062
Drug-inuced Liver Injury (DILI):	0.879	AMES Toxicity:	0.064
Rat Oral Acute Toxicity:	0.801	Maximum Recommended Daily Dose:	0.019
Skin Sensitization:	0.598	Carcinogencity:	0.771
Eye Corrosion:	0.981	Eye Irritation:	0.426
Respiratory Toxicity:	0.961

*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
ENC003926		0.849			D09WYX		0.255
ENC004709		0.818			D03ZZK		0.253
ENC002931		0.579			D0X4RS		0.245
ENC005628		0.569			D0G7KJ		0.238
ENC003927		0.372			D0D2TN		0.228
ENC005629		0.346			D0Q4SD		0.228
ENC003843		0.321			D0Y2YP		0.228
ENC003163		0.306			D08BDT		0.222
ENC002386		0.297			D02JNM		0.222
ENC002577		0.295			D0KR9U		0.221

*Note: the compound similarity was calculated by RDKIT.