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 E
	Molecular Formula	C33H34O15
	IUPAC Name*	methyl (3S,4R,4aR)-4,8,9-trihydroxy-5-[(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[C@]2([C@@H]1O)C(=O)OC)C4=C(C5=C(C=C4)O[C@@](CC5=O)([C@@H]([C@@H](C)CC(=O)OC)O)C(=O)OC)O)O)O
	InChI	InChI=1S/C33H34O15/c1-13-10-18(35)24-26(39)23-17(34)8-6-16(27(23)48-33(24,29(13)41)31(43)46-5)15-7-9-20-22(25(15)38)19(36)12-32(47-20,30(42)45-4)28(40)14(2)11-21(37)44-3/h6-9,13-14,28-29,34,38-41H,10-12H2,1-5H3/t13-,14-,28+,29+,32-,33+/m0/s1
	InChIKey	ANHDBSILTQXAEQ-ZSIZJZIHSA-N
	Synonyms	Versixanthone E; CHEMBL3740887; J3.514.044A
	CAS	NA
	PubChem CID	127039411
	ChEMBL ID	CHEMBL3740887

*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:	-5.749	MDCK Permeability:	0.00001340
Pgp-inhibitor:	0.45	Pgp-substrate:	0.751
Human Intestinal Absorption (HIA):	0.729	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.963

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.029	Plasma Protein Binding (PPB):	79.40%
Volume Distribution (VD):	0.982	Fu:	16.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.012	CYP1A2-substrate:	0.862
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.125
CYP2C9-inhibitor:	0.07	CYP2C9-substrate:	0.157
CYP2D6-inhibitor:	0.009	CYP2D6-substrate:	0.126
CYP3A4-inhibitor:	0.783	CYP3A4-substrate:	0.303

ADMET: Excretion

Clearance (CL):

6.24

Half-life (T1/2):

0.079

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.886
Drug-inuced Liver Injury (DILI):	0.964	AMES Toxicity:	0.033
Rat Oral Acute Toxicity:	0.763	Maximum Recommended Daily Dose:	0.085
Skin Sensitization:	0.028	Carcinogencity:	0.048
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.031

*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
ENC003347		0.883			D0T5XN		0.286
ENC005727		0.738			D07IPB		0.271
ENC005730		0.709			D07VLY		0.263
ENC003348		0.682			D0C9XJ		0.263
ENC005735		0.671			D01XWG		0.261
ENC005728		0.665			D0Q0PR		0.259
ENC005729		0.660			D01XDL		0.254
ENC003816		0.654			D01UBX		0.252
ENC005732		0.650			D08LTU		0.249
ENC005736		0.617			D07JHH		0.243

*Note: the compound similarity was calculated by RDKIT.