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-methoxy-13-dehydroxypaxilline
	Molecular Formula	C28H35NO4
	IUPAC Name*	7-(2-hydroxypropan-2-yl)-5-methoxy-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	COC12CCC3(C)C(CCC4Cc5c([nH]c6ccccc56)C43C)C1=CC(=O)C(C(C)(C)O)O2
	InChI	InChI=1S/C28H35NO4/c1-25(2,31)24-22(30)15-20-19-11-10-16-14-18-17-8-6-7-9-21(17)29-23(18)27(16,4)26(19,3)12-13-28(20,32-5)33-24/h6-9,15-16,19,24,29,31H,10-14H2,1-5H3/t16-,19-,24-,26-,27+,28-/m0/s1
	InChIKey	KGRLALMEBDDCIJ-FNIFYGCESA-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:	449.59	ALogp:	4.8
HBD:	2	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	71.6	Aromatic Rings:	6
Heavy Atoms:	33	QED Weighted:	0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.773	MDCK Permeability:	0.00001840
Pgp-inhibitor:	0.997	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.346

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.593	Plasma Protein Binding (PPB):	95.51%
Volume Distribution (VD):	2.308	Fu:	1.60%

ADMET: Metabolism

CYP1A2-inhibitor:	0.035	CYP1A2-substrate:	0.952
CYP2C19-inhibitor:	0.239	CYP2C19-substrate:	0.953
CYP2C9-inhibitor:	0.436	CYP2C9-substrate:	0.46
CYP2D6-inhibitor:	0.062	CYP2D6-substrate:	0.449
CYP3A4-inhibitor:	0.843	CYP3A4-substrate:	0.931

ADMET: Excretion

Clearance (CL):

11.262

Half-life (T1/2):

0.116

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.216
Drug-inuced Liver Injury (DILI):	0.53	AMES Toxicity:	0.925
Rat Oral Acute Toxicity:	0.929	Maximum Recommended Daily Dose:	0.273
Skin Sensitization:	0.128	Carcinogencity:	0.708
Eye Corrosion:	0.003	Eye Irritation:	0.027
Respiratory Toxicity:	0.978

*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
ENC005990		0.828			D0U7GP		0.295
ENC002279		0.705			D0H4JM		0.295
ENC000836		0.661			D01JGV		0.295
ENC001492		0.602			D05MQK		0.257
ENC003876		0.596			D0H2JP		0.257
ENC002951		0.595			D06AWE		0.257
ENC005405		0.585			D0K0KH		0.254
ENC003172		0.584			D0OT9S		0.249
ENC005989		0.584			D04RLY		0.249
ENC005406		0.570			D09HDR		0.249

*Note: the compound similarity was calculated by RDKIT.