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	Versixanthone F
	Molecular Formula	C33H34O15
	IUPAC Name*	methyl (3S,4R,4aR)-4,8,9-trihydroxy-7-[(2S)-5-hydroxy-2-[(1R,2S)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-2-methoxycarbonyl-4-oxo-3H-chromen-6-yl]-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
	SMILES	C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@@](CC5=O)([C@@H]([C@@H](C)CC(=O)OC)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O
	InChI	InChI=1S/C33H34O15/c1-13-10-17(34)24-27(39)23-20(48-33(24,29(13)41)31(43)46-5)9-7-16(26(23)38)15-6-8-19-22(25(15)37)18(35)12-32(47-19,30(42)45-4)28(40)14(2)11-21(36)44-3/h6-9,13-14,28-29,37-41H,10-12H2,1-5H3/t13-,14-,28+,29+,32-,33+/m0/s1
	InChIKey	SQSNPCJTBKSTEC-ZSIZJZIHSA-N
	Synonyms	Versixanthone F; CHEMBL3739578; J3.514.045J
	CAS	NA
	PubChem CID	127039736
	ChEMBL ID	CHEMBL3739578

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthenes	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:	670.6	ALogp:	2.7
HBD:	5	HBA:	15
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	233.0	Aromatic Rings:	5
Heavy Atoms:	48	QED Weighted:	0.21

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.862	MDCK Permeability:	0.00001390
Pgp-inhibitor:	0.479	Pgp-substrate:	0.774
Human Intestinal Absorption (HIA):	0.762	20% Bioavailability (F20%):	0.015
30% Bioavailability (F30%):	0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.026	Plasma Protein Binding (PPB):	79.58%
Volume Distribution (VD):	1.016	Fu:	15.30%

ADMET: Metabolism

CYP1A2-inhibitor:	0.012	CYP1A2-substrate:	0.803
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.17
CYP2C9-inhibitor:	0.05	CYP2C9-substrate:	0.158
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.137
CYP3A4-inhibitor:	0.725	CYP3A4-substrate:	0.313

ADMET: Excretion

Clearance (CL):

6.348

Half-life (T1/2):

0.069

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.903
Drug-inuced Liver Injury (DILI):	0.963	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.791	Maximum Recommended Daily Dose:	0.029
Skin Sensitization:	0.033	Carcinogencity:	0.057
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.043

*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
ENC003346		0.883			D0T5XN		0.293
ENC005735		0.738			D07IPB		0.278
ENC005736		0.679			D0C9XJ		0.270
ENC005734		0.673			D07VLY		0.270
ENC005727		0.671			D01XWG		0.268
ENC005737		0.665			D01XDL		0.261
ENC005730		0.654			D0Q0PR		0.246
ENC000954		0.654			D0T8EH		0.245
ENC000710		0.654			D01UBX		0.241
ENC000983		0.654			D0FX2Q		0.236

*Note: the compound similarity was calculated by RDKIT.