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	rhizovarin A
	Molecular Formula	C37H44ClNO8
	IUPAC Name*	26-chloro-2,3,19,19-tetramethyl-23-methylidene-12-prop-1-en-2-yl-8,13,18,20-tetraoxa-33-azadecacyclo[27.3.1.02,27.03,24.06,17.07,9.07,14.017,23.021,32.022,30]tritriaconta-1(32),24,26,29-tetraene-6,11,17,21,30-pentol
	SMILES	C=C(C)C1OC2CCC3(C)C(O)(CCC4(O)OC5OC(C)(C)C6CC7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8C76O)C43C)C23OC3C1O
	InChI	InChI=1S/C37H44ClNO8/c1-15(2)27-26(40)29-37(45-29)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)46-30(24)47-35(33,42)11-10-34(32,37)41/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3/t18-,21-,22+,26+,27-,29-,30+,32-,33-,34+,35+,36-,37+/m1/s1
	InChIKey	XQIBLEBIZKYRNS-KAMINZTDSA-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:	666.21	ALogp:	4.7
HBD:	5	HBA:	8
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	136.9	Aromatic Rings:	10
Heavy Atoms:	47	QED Weighted:	0.209

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.172	MDCK Permeability:	0.00001240
Pgp-inhibitor:	0.884	Pgp-substrate:	0.068
Human Intestinal Absorption (HIA):	0.808	20% Bioavailability (F20%):	0.639
30% Bioavailability (F30%):	0.187

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.994	Plasma Protein Binding (PPB):	88.63%
Volume Distribution (VD):	1.951	Fu:	2.74%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.987
CYP2C19-inhibitor:	0.038	CYP2C19-substrate:	0.78
CYP2C9-inhibitor:	0.111	CYP2C9-substrate:	0.087
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.356
CYP3A4-inhibitor:	0.504	CYP3A4-substrate:	0.916

ADMET: Excretion

Clearance (CL):

7.919

Half-life (T1/2):

0.002

ADMET: Toxicity

hERG Blockers:	0.552	Human Hepatotoxicity (H-HT):	0.312
Drug-inuced Liver Injury (DILI):	0.456	AMES Toxicity:	0.036
Rat Oral Acute Toxicity:	0.999	Maximum Recommended Daily Dose:	0.956
Skin Sensitization:	0.075	Carcinogencity:	0.958
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.984

*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
ENC001891		0.769			D0KR9U		0.219
ENC003830		0.704			D0W2EK		0.212
ENC001508		0.641			D0S0NK		0.212
ENC001507		0.599			D06IIB		0.210
ENC003831		0.586			D0Y2YP		0.203
ENC001499		0.509			D0M2QH		0.197
ENC003453		0.450			D03MTN		0.196
ENC001486		0.382			D0AR3J		0.193
ENC003833		0.368			D02JNM		0.192
ENC003787		0.360			D06AEO		0.190

*Note: the compound similarity was calculated by RDKIT.