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	Phomolactonexanthone A
	Molecular Formula	C34H34O14
	IUPAC Name*	[(2R)-8-[(5R,6R,10aR)-5-acetyloxy-1,9-dihydroxy-10a-(hydroxymethyl)-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromen-2-yl]methyl acetate
	SMILES	C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=O)C[C@@](O5)(COC(=O)C)[C@@H]6[C@H](CC(=O)O6)C)O[C@@]2([C@@H]1OC(=O)C)CO)O
	InChI	InChI=1S/C34H34O14/c1-14-9-21(39)27-29(43)26-23(47-34(27,12-35)32(14)45-17(4)37)8-6-18(28(26)42)19-5-7-20(38)25-22(40)11-33(48-30(19)25,13-44-16(3)36)31-15(2)10-24(41)46-31/h5-8,14-15,31-32,35,38,42-43H,9-13H2,1-4H3/t14-,15+,31+,32-,33-,34+/m1/s1
	InChIKey	DRCRIEWXXYROPQ-VVISUSTOSA-N
	Synonyms	Phomolactonexanthone A
	CAS	NA
	PubChem CID	139585097
	ChEMBL ID	NA

*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:	666.6	ALogp:	2.4
HBD:	4	HBA:	14
Rotatable Bonds:	8	Lipinski's rule of five:	Rejected
Polar Surface Area:	212.0	Aromatic Rings:	6
Heavy Atoms:	48	QED Weighted:	0.256

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.45	MDCK Permeability:	0.00001360
Pgp-inhibitor:	0.594	Pgp-substrate:	0.299
Human Intestinal Absorption (HIA):	0.682	20% Bioavailability (F20%):	0.126
30% Bioavailability (F30%):	0.826

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008	Plasma Protein Binding (PPB):	83.29%
Volume Distribution (VD):	0.6	Fu:	13.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.062	CYP1A2-substrate:	0.054
CYP2C19-inhibitor:	0.056	CYP2C19-substrate:	0.061
CYP2C9-inhibitor:	0.352	CYP2C9-substrate:	0.332
CYP2D6-inhibitor:	0.242	CYP2D6-substrate:	0.096
CYP3A4-inhibitor:	0.77	CYP3A4-substrate:	0.263

ADMET: Excretion

Clearance (CL):

1.825

Half-life (T1/2):

0.149

ADMET: Toxicity

hERG Blockers:	0.029	Human Hepatotoxicity (H-HT):	0.962
Drug-inuced Liver Injury (DILI):	0.975	AMES Toxicity:	0.067
Rat Oral Acute Toxicity:	0.913	Maximum Recommended Daily Dose:	0.213
Skin Sensitization:	0.052	Carcinogencity:	0.115
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.039

*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
ENC002870		0.713			D0T5XN		0.277
ENC005069		0.693			D01XDL		0.272
ENC001973		0.650			D01XWG		0.272
ENC003348		0.641			D0C9XJ		0.267
ENC001969		0.639			D07VLY		0.267
ENC001991		0.631			D07IPB		0.263
ENC002978		0.630			D0Q0PR		0.263
ENC002105		0.583			D0FX2Q		0.257
ENC001968		0.565			D01UBX		0.255
ENC005074		0.564			D08LTU		0.253

*Note: the compound similarity was calculated by RDKIT.