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	Myrothecine H
	Molecular Formula	C29H36O9
	IUPAC Name*	(1R,2S,3R,6Z,10S,14E,19R,23S,24R,26R,29R)-10-acetyl-1,29-dihydroxy-2-methyl-22-methylidene-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-diene-5,16-dione
	SMILES	CC(=O)[C@]12CC/C=C\C(=O)O[C@@H]3C[C@@H]4[C@@]5([C@]3([C@]6(CCC(=C)[C@H](C5)[C@H]6O4)COC(=O)/C=C(/[C@H]1O)\CCO2)C)O
	InChI	InChI=1S/C29H36O9/c1-16-7-10-27-15-35-23(32)12-18-8-11-36-28(17(2)30,24(18)33)9-5-4-6-22(31)37-20-13-21-29(34,26(20,27)3)14-19(16)25(27)38-21/h4,6,12,19-21,24-25,33-34H,1,5,7-11,13-15H2,2-3H3/b6-4-,18-12+/t19-,20+,21+,24+,25+,26+,27+,28+,29-/m0/s1
	InChIKey	VMSOOBKRIXKGTO-ROKWFXBWSA-N
	Synonyms	Myrothecine H
	CAS	NA
	PubChem CID	156582483
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	528.6	ALogp:	1.2
HBD:	2	HBA:	9
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	129.0	Aromatic Rings:	7
Heavy Atoms:	38	QED Weighted:	0.39

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.323	MDCK Permeability:	0.00001070
Pgp-inhibitor:	0.007	Pgp-substrate:	0.016
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.42
30% Bioavailability (F30%):	0.563

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.677	Plasma Protein Binding (PPB):	54.60%
Volume Distribution (VD):	0.918	Fu:	46.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.488
CYP2C19-inhibitor:	0.033	CYP2C19-substrate:	0.421
CYP2C9-inhibitor:	0.019	CYP2C9-substrate:	0.049
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.688	CYP3A4-substrate:	0.689

ADMET: Excretion

Clearance (CL):

6.403

Half-life (T1/2):

0.787

ADMET: Toxicity

hERG Blockers:	0.026	Human Hepatotoxicity (H-HT):	0.302
Drug-inuced Liver Injury (DILI):	0.724	AMES Toxicity:	0.4
Rat Oral Acute Toxicity:	0.664	Maximum Recommended Daily Dose:	0.939
Skin Sensitization:	0.066	Carcinogencity:	0.815
Eye Corrosion:	0.358	Eye Irritation:	0.061
Respiratory Toxicity:	0.029

*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
ENC004393		0.812			D06XHC		0.264
ENC004254		0.783			D0M2QH		0.259
ENC004446		0.683			D0Q4SD		0.258
ENC002026		0.629			D0P0HT		0.254
ENC003310		0.472			D0EP0C		0.247
ENC003943		0.417			D0IX6I		0.246
ENC002240		0.397			D06AEO		0.246
ENC004775		0.395			D0KR5B		0.246
ENC003126		0.393			D0AR3J		0.246
ENC004774		0.392			D02JNM		0.245

*Note: the compound similarity was calculated by RDKIT.