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	14'-Hydroxymytoxin B
	Molecular Formula	C29H36O10
	IUPAC Name*	(1E,6R,11R,13R,14S,15S,16R,19Z,23S,27R)-27-hydroxy-23-(2-hydroxyacetyl)-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19-triene-14,2'-oxirane]-3,18-dione
	SMILES	CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@]([C@@H]4O)(CC/C=C\C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)C(=O)CO
	InChI	InChI=1S/C29H36O10/c1-17-6-9-27-15-35-24(33)12-18-7-10-36-28(25(18)34,19(31)14-30)8-4-3-5-23(32)39-20-13-22(38-21(27)11-17)29(16-37-29)26(20,27)2/h3,5,11-12,20-22,25,30,34H,4,6-10,13-16H2,1-2H3/b5-3-,18-12+/t20-,21-,22-,25-,26-,27-,28-,29+/m1/s1
	InChIKey	NXTLPIJHYLFGEX-VIVBWQMCSA-N
	Synonyms	14'-Hydroxymytoxin B; CHEMBL4449215
	CAS	NA
	PubChem CID	10437389
	ChEMBL ID	CHEMBL4449215

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Prenol lipids Subclass: Sesquiterpenoids Direct Parent: Trichothecenes	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:	544.6	ALogp:	0.7
HBD:	2	HBA:	10
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	141.0	Aromatic Rings:	6
Heavy Atoms:	39	QED Weighted:	0.301

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.402	MDCK Permeability:	0.00001400
Pgp-inhibitor:	0.011	Pgp-substrate:	0.988
Human Intestinal Absorption (HIA):	0.027	20% Bioavailability (F20%):	0.989
30% Bioavailability (F30%):	0.944

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.891	Plasma Protein Binding (PPB):	68.90%
Volume Distribution (VD):	1.056	Fu:	18.14%

ADMET: Metabolism

CYP1A2-inhibitor:	0.006	CYP1A2-substrate:	0.625
CYP2C19-inhibitor:	0.116	CYP2C19-substrate:	0.556
CYP2C9-inhibitor:	0.05	CYP2C9-substrate:	0.017
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.034
CYP3A4-inhibitor:	0.806	CYP3A4-substrate:	0.883

ADMET: Excretion

Clearance (CL):

5.704

Half-life (T1/2):

0.838

ADMET: Toxicity

hERG Blockers:	0.08	Human Hepatotoxicity (H-HT):	0.291
Drug-inuced Liver Injury (DILI):	0.306	AMES Toxicity:	0.986
Rat Oral Acute Toxicity:	0.925	Maximum Recommended Daily Dose:	0.944
Skin Sensitization:	0.314	Carcinogencity:	0.622
Eye Corrosion:	0.004	Eye Irritation:	0.032
Respiratory Toxicity:	0.528

*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
ENC004446		0.886			D0IX6I		0.277
ENC004392		0.629			D0IL7L		0.268
ENC004393		0.604			D0KR5B		0.268
ENC004775		0.593			D02JNM		0.265
ENC004254		0.584			D0I5DS		0.264
ENC002240		0.580			D0R7JT		0.264
ENC003126		0.570			D06XHC		0.259
ENC003943		0.561			D0D1SG		0.259
ENC004774		0.560			D0Y7IU		0.258
ENC002696		0.556			D04QNO		0.258

*Note: the compound similarity was calculated by RDKIT.