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	7-hydroxy-13-dehydroxypaxilline
	Molecular Formula	C27H33NO4
	IUPAC Name*	5-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
	SMILES	CC(C)(O)C1OC2(O)CCC3(C)C(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O
	InChI	InChI=1S/C27H33NO4/c1-24(2,30)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,31)32-23/h5-8,14-15,18,23,28,30-31H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1
	InChIKey	JFVYPWSFDLYZKB-XTHGXZEWSA-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: Organoheterocyclic compou Class: Naphthopyrans Subclass: No Rank at Level Subclass Direct Parent: Naphthopyrans	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:	435.56	ALogp:	4.2
HBD:	3	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	82.5	Aromatic Rings:	6
Heavy Atoms:	32	QED Weighted:	0.604

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.829	MDCK Permeability:	0.00001740
Pgp-inhibitor:	0.99	Pgp-substrate:	0.005
Human Intestinal Absorption (HIA):	0.024	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.015

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.805	Plasma Protein Binding (PPB):	94.60%
Volume Distribution (VD):	2.476	Fu:	3.02%

ADMET: Metabolism

CYP1A2-inhibitor:	0.04	CYP1A2-substrate:	0.938
CYP2C19-inhibitor:	0.234	CYP2C19-substrate:	0.921
CYP2C9-inhibitor:	0.364	CYP2C9-substrate:	0.498
CYP2D6-inhibitor:	0.038	CYP2D6-substrate:	0.396
CYP3A4-inhibitor:	0.761	CYP3A4-substrate:	0.928

ADMET: Excretion

Clearance (CL):

8.776

Half-life (T1/2):

0.128

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.219
Drug-inuced Liver Injury (DILI):	0.454	AMES Toxicity:	0.893
Rat Oral Acute Toxicity:	0.932	Maximum Recommended Daily Dose:	0.443
Skin Sensitization:	0.111	Carcinogencity:	0.481
Eye Corrosion:	0.003	Eye Irritation:	0.02
Respiratory Toxicity:	0.981

*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
ENC005988		0.828			D0H4JM		0.281
ENC002279		0.725			D0U7GP		0.281
ENC000836		0.712			D01JGV		0.281
ENC005989		0.615			D05MQK		0.263
ENC003172		0.615			D0V4WD		0.262
ENC003876		0.613			D04GJN		0.256
ENC002951		0.611			D0Q6NZ		0.250
ENC001492		0.603			D0K0KH		0.250
ENC005406		0.600			D0U3GL		0.250
ENC005405		0.573			D06AEO		0.250

*Note: the compound similarity was calculated by RDKIT.