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	Xylarioxide F
	Molecular Formula	C34H56O10
	IUPAC Name*	17-[5,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-3-en-2-yl]-3,5,6-trihydroxy-10,13-dimethyl-2,3,4,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
	SMILES	CC(C=CC(C)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2C3C(=O)C(O)C4(O)CC(O)CCC4(C)C3CCC12C
	InChI	InChI=1S/C34H56O10/c1-17(7-8-18(2)31(3,4)44-30-28(40)27(39)25(37)23(16-35)43-30)20-9-10-21-24-22(12-13-32(20,21)5)33(6)14-11-19(36)15-34(33,42)29(41)26(24)38/h7-8,17-25,27-30,35-37,39-42H,9-16H2,1-6H3/b8-7+/t17-,18+,19+,20-,21+,22+,23?,24+,25?,27?,28?,29-,30?,32-,33-,34+/m1/s1
	InChIKey	FRZPLUXCILWDOF-MUEZYAMUSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Steroids and steroid deri Subclass: Ergostane steroids Direct Parent: Ergosterols and derivativ	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:	624.81	ALogp:	1.7
HBD:	7	HBA:	10
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	177.1	Aromatic Rings:	5
Heavy Atoms:	44	QED Weighted:	0.208

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.025	MDCK Permeability:	0.00014748
Pgp-inhibitor:	0.001	Pgp-substrate:	0.215
Human Intestinal Absorption (HIA):	0.757	20% Bioavailability (F20%):	0.042
30% Bioavailability (F30%):	0.108

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.127	Plasma Protein Binding (PPB):	95.32%
Volume Distribution (VD):	0.75	Fu:	5.19%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.131
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.644
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.091
CYP2D6-inhibitor:	0	CYP2D6-substrate:	0.167
CYP3A4-inhibitor:	0.025	CYP3A4-substrate:	0.134

ADMET: Excretion

Clearance (CL):

2.022

Half-life (T1/2):

0.063

ADMET: Toxicity

hERG Blockers:	0.027	Human Hepatotoxicity (H-HT):	0.054
Drug-inuced Liver Injury (DILI):	0.073	AMES Toxicity:	0.052
Rat Oral Acute Toxicity:	0.94	Maximum Recommended Daily Dose:	0.138
Skin Sensitization:	0.015	Carcinogencity:	0.011
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.062

*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
ENC001889		0.520			D04RYU		0.422
ENC004803		0.471			D0AR3J		0.353
ENC004549		0.448			D0P6IK		0.338
ENC001769		0.444			D0M2QH		0.337
ENC001918		0.425			D09HTS		0.335
ENC005016		0.424			D0M4WA		0.333
ENC004757		0.423			D07TGN		0.320
ENC005438		0.423			D03ZTE		0.318
ENC001984		0.423			D0G3SH		0.318
ENC004804		0.423			D0N1TP		0.316

*Note: the compound similarity was calculated by RDKIT.