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	(-)-Viriditoxin
	Molecular Formula	C34H30O14
	IUPAC Name*	methyl 2-[(3S)-6-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate
	SMILES	COC1=C(C2=C(C(=C1)O)C(=C3C(=C2)C[C@H](OC3=O)CC(=O)OC)O)C4=C(C=C(C5=C4C=C6C[C@H](OC(=O)C6=C5O)CC(=O)OC)O)OC
	InChI	InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)45-3)47-33(41)25(13)31(27)39)29(21)30-18-8-14-6-16(10-24(38)46-4)48-34(42)26(14)32(40)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36,39-40H,5-6,9-10H2,1-4H3/t15-,16-/m0/s1
	InChIKey	GMCZVCXZGZGZPX-HOTGVXAUSA-N
	Synonyms	(-)-Viriditoxin; 1381782-08-6; 6TAK972FMC; methyl 2-[(3S)-6-[(3S)-9,10-dihydroxy-7-methoxy-3-(2-methoxy-2-oxoethyl)-1-oxo-3,4-dihydrobenzo[g]isochromen-6-yl]-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate; (M)-viriditoxin; (P)-viriditoxin; (?)-Viriditoxin; Viriditoxin (Aspergillus); UNII-6TAK972FMC; VIRIDITOXIN, (-)-; CHEMBL4649449; SCHEMBL23370274; CHEBI:146007; CHEBI:146016; Q27265492; (8,8'-Bi-1H-naphtho(2,3-c)pyran)-3,3'-diacetic acid, 3,3',4,4'-tetrahydro- 9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-, dimethyl ester; (8,8'-BI-1H-NAPHTHO(2,3-C)PYRAN)-3,3'-DIACETIC ACID, 3,3',4,4'-TETRAHYDRO-9,9',10,10'-TETRAHYDROXY-7,7'-DIMETHOXY-1,1'-DIOXO-, 3,3'-DIMETHYL ESTER, (S,S')-; 3,3',4,4'-Tetrahydro-9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo(8,8'-bi-1H-naphtho(2,3-c)pyran)-3,3'-diacetic acid, dimethyl ester; dimethyl 2,2'-[(3S,3'S,6Ra)-9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-1H,1'H-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetate; dimethyl 2,2'-[(3S,3'S,6Sa)-9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-1H,1'H-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl]diacetate
	CAS	35483-50-2
	PubChem CID	53343291
	ChEMBL ID	CHEMBL4649449

*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:	662.6	ALogp:	5.2
HBD:	4	HBA:	14
Rotatable Bonds:	9	Lipinski's rule of five:	Rejected
Polar Surface Area:	205.0	Aromatic Rings:	6
Heavy Atoms:	48	QED Weighted:	0.159

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.359	MDCK Permeability:	0.00003050
Pgp-inhibitor:	0.457	Pgp-substrate:	0.325
Human Intestinal Absorption (HIA):	0.665	20% Bioavailability (F20%):	0
30% Bioavailability (F30%):	0.744

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	Plasma Protein Binding (PPB):	74.64%
Volume Distribution (VD):	0.63	Fu:	57.51%

ADMET: Metabolism

CYP1A2-inhibitor:	0.183	CYP1A2-substrate:	0.536
CYP2C19-inhibitor:	0.075	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.743	CYP2C9-substrate:	0.653
CYP2D6-inhibitor:	0.158	CYP2D6-substrate:	0.184
CYP3A4-inhibitor:	0.107	CYP3A4-substrate:	0.085

ADMET: Excretion

Clearance (CL):

8.583

Half-life (T1/2):

0.204

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.529
Drug-inuced Liver Injury (DILI):	0.985	AMES Toxicity:	0.146
Rat Oral Acute Toxicity:	0.043	Maximum Recommended Daily Dose:	0.966
Skin Sensitization:	0.081	Carcinogencity:	0.22
Eye Corrosion:	0.003	Eye Irritation:	0.096
Respiratory Toxicity:	0.135

*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
ENC002635		0.411			D06GCK		0.264
ENC005171		0.395			D09DHY		0.254
ENC000970		0.392			D0T5XN		0.251
ENC005172		0.380			D05HSC		0.250
ENC002364		0.377			D03RTK		0.247
ENC000969		0.376			D0S9QA		0.246
ENC003048		0.374			D07IPB		0.244
ENC000984		0.366			D01XWG		0.243
ENC003149		0.366			D07VLY		0.240
ENC005173		0.365			D0C9XJ		0.240

*Note: the compound similarity was calculated by RDKIT.