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 B
	Molecular Formula	C38H46ClNO7
	IUPAC Name*	(1S,3S,7S,9R,10S,11R,16S,17S,26R,28S,29R)-22-chloro-3-methoxy-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20,22,30-tetraene-10,29-diol
	SMILES	CC(=C)[C@@H]1[C@@H]([C@@H]2[C@]3(O2)C4CC[C@]5([C@@]([C@]4(CCC3O1)C)(C6=C7[C@H](O5)OC([C@H]8C[C@H]9[C@@]8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)OC)O
	InChI	InChI=1S/C38H46ClNO7/c1-16(2)29-28(41)31-38(45-31)22-9-12-36(43-8)35(7,34(22,6)11-10-24(38)44-29)30-26-25-21(40-30)15-20(39)18-13-17(3)19-14-23(37(19,42)27(18)25)33(4,5)46-32(26)47-36/h15,19,22-24,28-29,31-32,40-42H,1,3,9-14H2,2,4-8H3/t19-,22?,23-,24?,28+,29-,31-,32+,34+,35-,36+,37-,38+/m1/s1
	InChIKey	WUURQODECZYJHH-GQWXIHMDSA-N
	Synonyms	Rhizovarin B
	CAS	NA
	PubChem CID	139589619
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

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:	664.2	ALogp:	4.3
HBD:	3	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	106.0	Aromatic Rings:	10
Heavy Atoms:	47	QED Weighted:	0.258

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.266	MDCK Permeability:	0.00001180
Pgp-inhibitor:	0.995	Pgp-substrate:	0.992
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.01
30% Bioavailability (F30%):	0.126

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.951	Plasma Protein Binding (PPB):	91.88%
Volume Distribution (VD):	2.254	Fu:	2.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.018	CYP1A2-substrate:	0.995
CYP2C19-inhibitor:	0.148	CYP2C19-substrate:	0.84
CYP2C9-inhibitor:	0.354	CYP2C9-substrate:	0.039
CYP2D6-inhibitor:	0.03	CYP2D6-substrate:	0.469
CYP3A4-inhibitor:	0.858	CYP3A4-substrate:	0.914

ADMET: Excretion

Clearance (CL):

8.007

Half-life (T1/2):

0.013

ADMET: Toxicity

hERG Blockers:	0.89	Human Hepatotoxicity (H-HT):	0.973
Drug-inuced Liver Injury (DILI):	0.878	AMES Toxicity:	0.128
Rat Oral Acute Toxicity:	0.976	Maximum Recommended Daily Dose:	0.993
Skin Sensitization:	0.566	Carcinogencity:	0.841
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.988

*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
ENC003831		0.843			D03MTN		0.221
ENC005404		0.704			D0W2EK		0.217
ENC001891		0.660			D06IIB		0.216
ENC001508		0.546			D0KR9U		0.212
ENC001507		0.527			D0X7XG		0.212
ENC003453		0.448			D06AEO		0.211
ENC001499		0.445			D0Y2YP		0.209
ENC001486		0.380			D0S0NK		0.204
ENC003833		0.344			D0V3GA		0.204
ENC003330		0.337			D0M2QH		0.202

*Note: the compound similarity was calculated by RDKIT.