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 B
	Molecular Formula	C38H38O16
	IUPAC Name*	[(3R,4R,4aR)-7-[(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)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[C@@]2([C@@H]1OC(=O)C)COC(=O)C)O
	InChI	InChI=1S/C38H38O16/c1-15-11-25(45)30-33(48)28-26(53-37(30,13-49-17(3)39)35(15)51-19(5)41)10-8-21(31(28)46)22-7-9-23(43)27-32(47)29-24(44)12-16(2)36(52-20(6)42)38(29,54-34(22)27)14-50-18(4)40/h7-10,15-16,35-36,43,46-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1
	InChIKey	RWPGIQJRECCQEK-ACMZUNAXSA-N
	Synonyms	Phomoxanthone B; CHEBI:66750; CHEMBL511092; DTXSID101336289; Q27135374; (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-2,4'-bixanthene-5,5'-diyl diacetate; [(3R,4R,4aR)-7-[(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; 359844-70-5; 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-2,4'-bixanthene-10a,10a'-diyl]bis(methylene) diacetate
	CAS	359844-70-5
	PubChem CID	10033009
	ChEMBL ID	CHEMBL511092

*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:	-5.371	MDCK Permeability:	0.00003300
Pgp-inhibitor:	0.936	Pgp-substrate:	0.308
Human Intestinal Absorption (HIA):	0.692	20% Bioavailability (F20%):	0.343
30% Bioavailability (F30%):	0.838

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.002	Plasma Protein Binding (PPB):	79.83%
Volume Distribution (VD):	0.446	Fu:	18.35%

ADMET: Metabolism

CYP1A2-inhibitor:	0.041	CYP1A2-substrate:	0.039
CYP2C19-inhibitor:	0.169	CYP2C19-substrate:	0.061
CYP2C9-inhibitor:	0.755	CYP2C9-substrate:	0.232
CYP2D6-inhibitor:	0.456	CYP2D6-substrate:	0.074
CYP3A4-inhibitor:	0.675	CYP3A4-substrate:	0.363

ADMET: Excretion

Clearance (CL):

1.79

Half-life (T1/2):

0.145

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.992
Drug-inuced Liver Injury (DILI):	0.974	AMES Toxicity:	0.032
Rat Oral Acute Toxicity:	0.976	Maximum Recommended Daily Dose:	0.409
Skin Sensitization:	0.023	Carcinogencity:	0.017
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.026

*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
ENC001968		0.896			D0Q0PR		0.268
ENC002105		0.896			D0FX2Q		0.251
ENC002870		0.881			D07IPB		0.251
ENC002978		0.786			D01UBX		0.245
ENC001973		0.786			D0OL7F		0.241
ENC004764		0.749			D0T5XN		0.241
ENC005075		0.749			D01XWG		0.239
ENC001991		0.683			D01XDL		0.239
ENC005074		0.651			D0G3DL		0.235
ENC003646		0.639			D04ITO		0.235

*Note: the compound similarity was calculated by RDKIT.