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 A
	Molecular Formula	C32H30O14
	IUPAC Name*	methyl (3S,4R,4aR)-4,8,9-trihydroxy-5-[(2S)-5-hydroxy-2-methoxycarbonyl-2-[(2R,3S)-3-methyl-5-oxooxolan-2-yl]-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[C@]2([C@@H]1O)C(=O)OC)C4=C(C5=C(C=C4)O[C@@](CC5=O)([C@H]6[C@H](CC(=O)O6)C)C(=O)OC)O)O)O
	InChI	InChI=1S/C32H30O14/c1-12-9-17(34)23-25(38)22-16(33)7-5-15(26(22)46-32(23,27(12)39)30(41)43-4)14-6-8-19-21(24(14)37)18(35)11-31(45-19,29(40)42-3)28-13(2)10-20(36)44-28/h5-8,12-13,27-28,33,37-39H,9-11H2,1-4H3/t12-,13-,27+,28+,31-,32+/m0/s1
	InChIKey	JFVYCYNRAQYRNS-BRUKEMFCSA-N
	Synonyms	Versixanthone A; CHEMBL3742014; J3.514.040I
	CAS	NA
	PubChem CID	127042001
	ChEMBL ID	CHEMBL3742014

*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:	638.6	ALogp:	3.2
HBD:	4	HBA:	14
Rotatable Bonds:	6	Lipinski's rule of five:	Rejected
Polar Surface Area:	212.0	Aromatic Rings:	6
Heavy Atoms:	46	QED Weighted:	0.28

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.625	MDCK Permeability:	0.00001730
Pgp-inhibitor:	0.509	Pgp-substrate:	0.35
Human Intestinal Absorption (HIA):	0.582	20% Bioavailability (F20%):	0.02
30% Bioavailability (F30%):	0.935

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.024	Plasma Protein Binding (PPB):	82.11%
Volume Distribution (VD):	0.856	Fu:	12.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.741
CYP2C19-inhibitor:	0.037	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.145	CYP2C9-substrate:	0.176
CYP2D6-inhibitor:	0.023	CYP2D6-substrate:	0.118
CYP3A4-inhibitor:	0.824	CYP3A4-substrate:	0.274

ADMET: Excretion

Clearance (CL):

6.858

Half-life (T1/2):

0.055

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.916
Drug-inuced Liver Injury (DILI):	0.967	AMES Toxicity:	0.046
Rat Oral Acute Toxicity:	0.883	Maximum Recommended Daily Dose:	0.14
Skin Sensitization:	0.044	Carcinogencity:	0.174
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.028

*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
ENC005885		0.799			D01XWG		0.288
ENC003816		0.729			D01XDL		0.282
ENC003346		0.682			D0T5XN		0.279
ENC005733		0.662			D0C9XJ		0.276
ENC005727		0.645			D07VLY		0.276
ENC005729		0.645			D01UBX		0.274
ENC003646		0.641			D07IPB		0.264
ENC002448		0.641			D08LTU		0.262
ENC005731		0.641			D07JHH		0.256
ENC000954		0.638			D0AZ8C		0.253

*Note: the compound similarity was calculated by RDKIT.