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	Nigerasperone C
	Molecular Formula	C31H26O11
	IUPAC Name*	7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-4,5-dihydroxy-6-methoxy-2-methylbenzo[g]chromen-8-one
	SMILES	CC1=CC(=C2C(=CC3=CC(=O)C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)O1)O
	InChI	InChI=1S/C31H26O11/c1-12-6-16(32)24-20(41-12)8-13-7-17(33)25(29(40-5)21(13)27(24)35)23-15-9-14(38-3)10-19(39-4)22(15)28(36)26-18(34)11-31(2,37)42-30(23)26/h6-10,32,35-37H,11H2,1-5H3
	InChIKey	PIXNRLCOGGHRMO-UHFFFAOYSA-N
	Synonyms	Nigerasperone C; MLS004256126; SMR003081011; 2',5,5',8-tetrahydroxy-6,6',8'-trimethoxy-2,2'-dimethyl-2'H,4H-[7,10'-bibenzo[g]chromene]-4,4'(3'H)-dione
	CAS	NA
	PubChem CID	135540961
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Naphthopyrans Subclass: Naphthopyranones Direct Parent: Naphthopyranones	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:	574.5	ALogp:	2.8
HBD:	4	HBA:	11
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	161.0	Aromatic Rings:	6
Heavy Atoms:	42	QED Weighted:	0.207

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.3	MDCK Permeability:	0.00001580
Pgp-inhibitor:	0.977	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.647	20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.058

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.001	Plasma Protein Binding (PPB):	76.43%
Volume Distribution (VD):	0.572	Fu:	29.81%

ADMET: Metabolism

CYP1A2-inhibitor:	0.278	CYP1A2-substrate:	0.97
CYP2C19-inhibitor:	0.106	CYP2C19-substrate:	0.17
CYP2C9-inhibitor:	0.634	CYP2C9-substrate:	0.832
CYP2D6-inhibitor:	0.019	CYP2D6-substrate:	0.311
CYP3A4-inhibitor:	0.122	CYP3A4-substrate:	0.158

ADMET: Excretion

Clearance (CL):

2.588

Half-life (T1/2):

0.126

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.083
Drug-inuced Liver Injury (DILI):	0.971	AMES Toxicity:	0.144
Rat Oral Acute Toxicity:	0.05	Maximum Recommended Daily Dose:	0.482
Skin Sensitization:	0.2	Carcinogencity:	0.014
Eye Corrosion:	0.003	Eye Irritation:	0.249
Respiratory Toxicity:	0.061

*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
ENC005776		1.000			D06GCK		0.353
ENC003149		0.835			D0FX2Q		0.259
ENC005173		0.811			D03RTK		0.255
ENC002884		0.769			D0G4KG		0.254
ENC003048		0.765			D04AIT		0.254
ENC000912		0.727			D0K8KX		0.250
ENC003507		0.727			D02LZB		0.250
ENC000984		0.713			D0V8HJ		0.250
ENC005172		0.704			D09DHY		0.250
ENC000969		0.693			D0C1SF		0.250

*Note: the compound similarity was calculated by RDKIT.