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	asperlention G
	Molecular Formula	C34H32O15
	IUPAC Name*	methyl4-acetyloxy-5-(1,5,8-trihydroxy-10a-methoxycarbonyl-3-methyl-9-oxo-6,7-dihydro-5H-xanthen-2-yl)-1,8-dihydroxy-3-methyl-9-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
	SMILES	COC(=O)C12Oc3cc(C)c(-c4ccc(O)c5c4OC4(C(=O)OC)C(=C(O)CC(C)C4OC(C)=O)C5=O)c(O)c3C(=O)C1=C(O)CCC2O
	InChI	InChI=1S/C34H32O15/c1-12-11-19-23(28(42)24-17(37)8-9-20(39)33(24,48-19)31(43)45-4)26(40)21(12)15-6-7-16(36)22-27(41)25-18(38)10-13(2)30(47-14(3)35)34(25,32(44)46-5)49-29(15)22/h6-7,11,13,20,30,36-40H,8-10H2,1-5H3/t13-,20-,30-,33?,34+/m0/s1
	InChIKey	YUNGLUVSQVBKQB-MSNJPTENSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: Xanthones	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:	680.62	ALogp:	2.8
HBD:	5	HBA:	15
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	232.6	Aromatic Rings:	6
Heavy Atoms:	49	QED Weighted:	0.229

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.462	MDCK Permeability:	0.00001170
Pgp-inhibitor:	0.829	Pgp-substrate:	0.989
Human Intestinal Absorption (HIA):	0.783	20% Bioavailability (F20%):	0.138
30% Bioavailability (F30%):	0.853

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.008	Plasma Protein Binding (PPB):	89.54%
Volume Distribution (VD):	0.64	Fu:	4.45%

ADMET: Metabolism

CYP1A2-inhibitor:	0.013	CYP1A2-substrate:	0.565
CYP2C19-inhibitor:	0.014	CYP2C19-substrate:	0.1
CYP2C9-inhibitor:	0.027	CYP2C9-substrate:	0.168
CYP2D6-inhibitor:	0.025	CYP2D6-substrate:	0.139
CYP3A4-inhibitor:	0.678	CYP3A4-substrate:	0.444

ADMET: Excretion

Clearance (CL):

2.302

Half-life (T1/2):

0.013

ADMET: Toxicity

hERG Blockers:	0.018	Human Hepatotoxicity (H-HT):	0.914
Drug-inuced Liver Injury (DILI):	0.954	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.993	Maximum Recommended Daily Dose:	0.782
Skin Sensitization:	0.016	Carcinogencity:	0.025
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.033

*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
ENC006117		0.867			D01XWG		0.291
ENC006113		0.732			D0T5XN		0.282
ENC006114		0.696			D07IPB		0.280
ENC006115		0.671			D07VLY		0.280
ENC005073		0.520			D0C9XJ		0.280
ENC003816		0.506			D0FX2Q		0.274
ENC005074		0.500			D01UBX		0.271
ENC005730		0.500			D0Q0PR		0.268
ENC005885		0.477			D01XDL		0.264
ENC005075		0.471			D0T8EH		0.260

*Note: the compound similarity was calculated by RDKIT.