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	Xenoacremone F
	Molecular Formula	C30H37NO6
	IUPAC Name*	13-ethenyl-12,16-dihydroxy-19-methoxy-5,7-dimethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,21,24-tetraene-15,17-dione
	SMILES	C=CC1C(O)=CC2C3CC(C)CC(C)C3C3Oc4ccc(cc4)CC4(OC)CC(O)(C(=O)N4)C(=O)C1C23
	InChI	InChI=1S/C30H37NO6/c1-5-19-22(32)12-21-20-11-15(2)10-16(3)23(20)26-24(21)25(19)27(33)30(35)14-29(36-4,31-28(30)34)13-17-6-8-18(37-26)9-7-17/h5-9,12,15-16,19-21,23-26,32,35H,1,10-11,13-14H2,2-4H3,(H,31,34)/t15-,16+,19-,20+,21-,23-,24+,25-,26-,29-,30-/m1/s1
	InChIKey	WBFMYBCGTPDUHH-JYHDLTQLSA-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: Fatty Acyls Subclass: Eicosanoids Direct Parent: Prostaglandins and relate	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:	507.63	ALogp:	3.6
HBD:	3	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	105.1	Aromatic Rings:	7
Heavy Atoms:	37	QED Weighted:	0.407

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.815	MDCK Permeability:	0.00001720
Pgp-inhibitor:	0.004	Pgp-substrate:	0.507
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.08

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.375	Plasma Protein Binding (PPB):	98.18%
Volume Distribution (VD):	1.939	Fu:	1.77%

ADMET: Metabolism

CYP1A2-inhibitor:	0.027	CYP1A2-substrate:	0.899
CYP2C19-inhibitor:	0.752	CYP2C19-substrate:	0.893
CYP2C9-inhibitor:	0.746	CYP2C9-substrate:	0.951
CYP2D6-inhibitor:	0.218	CYP2D6-substrate:	0.409
CYP3A4-inhibitor:	0.891	CYP3A4-substrate:	0.914

ADMET: Excretion

Clearance (CL):

10.022

Half-life (T1/2):

0.029

ADMET: Toxicity

hERG Blockers:	0.397	Human Hepatotoxicity (H-HT):	0.317
Drug-inuced Liver Injury (DILI):	0.188	AMES Toxicity:	0.675
Rat Oral Acute Toxicity:	0.884	Maximum Recommended Daily Dose:	0.943
Skin Sensitization:	0.082	Carcinogencity:	0.071
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.242

*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
ENC005135		0.591			D0VA0I		0.234
ENC005770		0.579			D01XWG		0.212
ENC005769		0.579			D01XDL		0.211
ENC005766		0.578			D0W2EK		0.209
ENC005767		0.522			D06OMK		0.206
ENC005320		0.515			D0I5DS		0.205
ENC003606		0.486			D06WTZ		0.204
ENC005366		0.486			D0U7GP		0.203
ENC003349		0.482			D01JGV		0.203
ENC003137		0.460			D0H0ND		0.201

*Note: the compound similarity was calculated by RDKIT.