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 I
	Molecular Formula	C29H36O9
	IUPAC Name*	(1R,2S,3R,6Z,10S,14E,19R,23S,24R,26R,29R)-10-acetyl-1,29-dihydroxy-2,22-dimethyl-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14,21-triene-5,16-dione
	SMILES	CC1=CC[C@]23COC(=O)/C=C/4\CCO[C@]([C@@H]4O)(CC/C=C\C(=O)O[C@H]5[C@]2([C@@]6(C[C@@H]1[C@H]3O[C@@H]6C5)O)C)C(=O)C
	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/h4,6-7,12,19-21,24-25,33-34H,5,8-11,13-15H2,1-3H3/b6-4-,18-12+/t19-,20+,21+,24+,25+,26+,27+,28+,29-/m0/s1
	InChIKey	IXGFBXJXGPNGBN-ROKWFXBWSA-N
	Synonyms	Myrothecine I
	CAS	NA
	PubChem CID	156582484
	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:	1.1
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:	-5.333	MDCK Permeability:	0.00001150
Pgp-inhibitor:	0.063	Pgp-substrate:	0.794
Human Intestinal Absorption (HIA):	0.011	20% Bioavailability (F20%):	0.143
30% Bioavailability (F30%):	0.902

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.625	Plasma Protein Binding (PPB):	72.29%
Volume Distribution (VD):	0.985	Fu:	18.87%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.553
CYP2C19-inhibitor:	0.045	CYP2C19-substrate:	0.508
CYP2C9-inhibitor:	0.022	CYP2C9-substrate:	0.039
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.061
CYP3A4-inhibitor:	0.735	CYP3A4-substrate:	0.72

ADMET: Excretion

Clearance (CL):

7.383

Half-life (T1/2):

0.769

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.315
Drug-inuced Liver Injury (DILI):	0.685	AMES Toxicity:	0.398
Rat Oral Acute Toxicity:	0.713	Maximum Recommended Daily Dose:	0.926
Skin Sensitization:	0.117	Carcinogencity:	0.777
Eye Corrosion:	0.817	Eye Irritation:	0.177
Respiratory Toxicity:	0.032

*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
ENC004392		0.812			D06XHC		0.264
ENC004254		0.754			D0P0HT		0.262
ENC004446		0.669			D09WYX		0.260
ENC002026		0.604			D02JNM		0.253
ENC003310		0.595			D0Q4SD		0.250
ENC003943		0.427			D0Y7IU		0.247
ENC004774		0.411			D04QNO		0.247
ENC002240		0.407			D06AEO		0.246
ENC004775		0.404			D02CNR		0.245
ENC003126		0.403			D0M2QH		0.244

*Note: the compound similarity was calculated by RDKIT.