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	Phomoxanthone A
	Molecular Formula	C38H38O16
	IUPAC Name*	[(3R,4R,4aR)-5-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
	SMILES	C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@H]([C@]6(O5)COC(=O)C)OC(=O)C)C)O)O)O
	InChI	InChI=1S/C38H38O16/c1-15-11-25(45)29-31(47)27-23(43)9-7-21(33(27)53-37(29,13-49-17(3)39)35(15)51-19(5)41)22-8-10-24(44)28-32(48)30-26(46)12-16(2)36(52-20(6)42)38(30,54-34(22)28)14-50-18(4)40/h7-10,15-16,35-36,43-44,47-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1
	InChIKey	ZCLZNQUALWMDDN-ACMZUNAXSA-N
	Synonyms	Phomoxanthone A; 359844-69-2; CHEBI:66749; [(3R,4R,4aR)-5-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate; CHEMBL504079; DTXSID401098707; Q27135373; (5R,5'R,6R,6'R,10aR,10a'R)-10a,10a'-bis[(acetyloxy)methyl]-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-4,4'-bixanthene-5,5'-diyl diacetate; rel-[(5R,5'R,6R,6'R,10aR,10a'R)-5,5'-Diacetoxy-1,1',8,8'-tetrahydroxy-6,6'-dimethyl-9,9'-dioxo-5,5',6,6',7,7',9,9'-octahydro-10aH,10a'H-4,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate
	CAS	359844-69-2
	PubChem CID	10033008
	ChEMBL ID	CHEMBL504079

*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:	750.7	ALogp:	2.7
HBD:	4	HBA:	16
Rotatable Bonds:	11	Lipinski's rule of five:	Rejected
Polar Surface Area:	239.0	Aromatic Rings:	6
Heavy Atoms:	54	QED Weighted:	0.226

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.348	MDCK Permeability:	0.00003120
Pgp-inhibitor:	0.921	Pgp-substrate:	0.278
Human Intestinal Absorption (HIA):	0.678	20% Bioavailability (F20%):	0.279
30% Bioavailability (F30%):	0.794

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.003	Plasma Protein Binding (PPB):	78.66%
Volume Distribution (VD):	0.418	Fu:	19.92%

ADMET: Metabolism

CYP1A2-inhibitor:	0.047	CYP1A2-substrate:	0.041
CYP2C19-inhibitor:	0.21	CYP2C19-substrate:	0.06
CYP2C9-inhibitor:	0.795	CYP2C9-substrate:	0.196
CYP2D6-inhibitor:	0.607	CYP2D6-substrate:	0.064
CYP3A4-inhibitor:	0.696	CYP3A4-substrate:	0.351

ADMET: Excretion

Clearance (CL):

1.746

Half-life (T1/2):

0.154

ADMET: Toxicity

hERG Blockers:	0.024	Human Hepatotoxicity (H-HT):	0.99
Drug-inuced Liver Injury (DILI):	0.975	AMES Toxicity:	0.037
Rat Oral Acute Toxicity:	0.974	Maximum Recommended Daily Dose:	0.623
Skin Sensitization:	0.02	Carcinogencity:	0.016
Eye Corrosion:	0.003	Eye Irritation:	0.017
Respiratory Toxicity:	0.023

*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
ENC001969		0.896			D0Q0PR		0.262
ENC002978		0.881			D07IPB		0.246
ENC005075		0.825			D0FX2Q		0.246
ENC002105		0.802			D0OL7F		0.241
ENC002870		0.786			D01UBX		0.240
ENC005074		0.721			D0T5XN		0.235
ENC001973		0.701			D08FPM		0.235
ENC004764		0.678			D08LTU		0.233
ENC001991		0.605			D01XWG		0.233
ENC003646		0.565			D0L2UN		0.232

*Note: the compound similarity was calculated by RDKIT.