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	Dothideomycetone A
	Molecular Formula	C25H40O7
	IUPAC Name*	[(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate
	SMILES	CC[C@H](C)[C@H]([C@@H](C)C(=O)O[C@H]1CC(=C(C(=O)[C@@]1(C)O)C)CC(=O)[C@H]2[C@@H](CCC[C@@H]2O)C)O
	InChI	InChI=1S/C25H40O7/c1-7-13(2)22(28)16(5)24(30)32-20-12-17(15(4)23(29)25(20,6)31)11-19(27)21-14(3)9-8-10-18(21)26/h13-14,16,18,20-22,26,28,31H,7-12H2,1-6H3/t13-,14+,16+,18-,20-,21-,22+,25-/m0/s1
	InChIKey	YRAPWMYACXYABW-ZEXAJZPYSA-N
	Synonyms	Dothideomycetone A; CHEMBL3358710; [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methyl-cyclohexyl]-2-oxo-ethyl]-4,6-dimethyl-5-oxo-cyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethyl-hexanoate
	CAS	NA
	PubChem CID	66560297
	ChEMBL ID	CHEMBL3358710

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Alcohols and polyols Direct Parent: Cyclohexanols	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:	452.6	ALogp:	3.0
HBD:	3	HBA:	7
Rotatable Bonds:	9	Lipinski's rule of five:	Accepted
Polar Surface Area:	121.0	Aromatic Rings:	2
Heavy Atoms:	32	QED Weighted:	0.482

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.655	MDCK Permeability:	0.00005540
Pgp-inhibitor:	0.995	Pgp-substrate:	0.996
Human Intestinal Absorption (HIA):	0.401	20% Bioavailability (F20%):	0.761
30% Bioavailability (F30%):	0.539

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.279	Plasma Protein Binding (PPB):	72.05%
Volume Distribution (VD):	1.08	Fu:	18.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.014	CYP1A2-substrate:	0.223
CYP2C19-inhibitor:	0.015	CYP2C19-substrate:	0.801
CYP2C9-inhibitor:	0.009	CYP2C9-substrate:	0.077
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.032
CYP3A4-inhibitor:	0.765	CYP3A4-substrate:	0.445

ADMET: Excretion

Clearance (CL):

8.676

Half-life (T1/2):

0.177

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.404
Drug-inuced Liver Injury (DILI):	0.92	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.849	Maximum Recommended Daily Dose:	0.087
Skin Sensitization:	0.129	Carcinogencity:	0.698
Eye Corrosion:	0.027	Eye Irritation:	0.023
Respiratory Toxicity:	0.983

*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
ENC002888		1.000			D08SVH		0.248
ENC002889		0.388			D05RXI		0.246
ENC004897		0.371			D02RQU		0.241
ENC004896		0.318			D0E9KA		0.239
ENC003895		0.295			D0X7XG		0.236
ENC002822		0.290			D06WTZ		0.233
ENC004255		0.290			D03SXE		0.231
ENC004128		0.287			D03KYG		0.230
ENC004127		0.287			D0K7HU		0.229
ENC000943		0.285			D0X6GN		0.229

*Note: the compound similarity was calculated by RDKIT.