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 C
	Molecular Formula	C38H47NO7
	IUPAC Name*	(1S,3S,7S,9R,10S,11R,16S,17S,26R,28S,29R)-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(31),21,23(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=C(CC9=C)C=CC(=C71)N6)O)(C)C)C)OC)O
	InChI	InChI=1S/C38H47NO7/c1-17(2)29-28(40)31-38(44-31)22-11-14-36(42-8)35(7,34(22,6)13-12-24(38)43-29)30-26-25-21(39-30)10-9-19-15-18(3)20-16-23(37(20,41)27(19)25)33(4,5)45-32(26)46-36/h9-10,20,22-24,28-29,31-32,39-41H,1,3,11-16H2,2,4-8H3/t20-,22?,23-,24?,28+,29-,31-,32+,34+,35-,36+,37-,38+/m1/s1
	InChIKey	SNWHIFFDXXXGBE-GKCNSDJDSA-N
	Synonyms	Rhizovarin C
	CAS	NA
	PubChem CID	139589620
	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:	629.8	ALogp:	4.0
HBD:	3	HBA:	7
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	106.0	Aromatic Rings:	10
Heavy Atoms:	46	QED Weighted:	0.286

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.281	MDCK Permeability:	0.00000985
Pgp-inhibitor:	0.996	Pgp-substrate:	0.991
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.208

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.933	Plasma Protein Binding (PPB):	86.10%
Volume Distribution (VD):	2.191	Fu:	4.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.013	CYP1A2-substrate:	0.994
CYP2C19-inhibitor:	0.116	CYP2C19-substrate:	0.823
CYP2C9-inhibitor:	0.246	CYP2C9-substrate:	0.037
CYP2D6-inhibitor:	0.022	CYP2D6-substrate:	0.687
CYP3A4-inhibitor:	0.88	CYP3A4-substrate:	0.914

ADMET: Excretion

Clearance (CL):

7.897

Half-life (T1/2):

0.024

ADMET: Toxicity

hERG Blockers:	0.913	Human Hepatotoxicity (H-HT):	0.978
Drug-inuced Liver Injury (DILI):	0.873	AMES Toxicity:	0.218
Rat Oral Acute Toxicity:	0.976	Maximum Recommended Daily Dose:	0.991
Skin Sensitization:	0.563	Carcinogencity:	0.881
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.987

*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
ENC003830		0.843			D03MTN		0.223
ENC001508		0.656			D0W2EK		0.220
ENC005404		0.586			D0KR9U		0.214
ENC001891		0.546			D0X7XG		0.214
ENC001499		0.521			D06AWE		0.213
ENC001507		0.445			D0H2JP		0.213
ENC001486		0.441			D06IIB		0.211
ENC003833		0.408			D0Y2YP		0.211
ENC003330		0.386			D02JNM		0.207
ENC003453		0.380			D0S0NK		0.207

*Note: the compound similarity was calculated by RDKIT.