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	paecilin I
	Molecular Formula	C35H38O13
	IUPAC Name*	methyl8-(1,8-dihydroxy-10a-methoxycarbonyl-5,6-dimethyl-9-oxo-6,7-dihydro-5H-xanthen-2-yl)-5-hydroxy-2-(5-methoxy-3-methyl-5-oxopentan-2-yl)-4-oxo-3H-chromene-2-carboxylate
	SMILES	COC(=O)CC(C)C(C)C1(C(=O)OC)CC(=O)c2c(O)ccc(-c3ccc4c(c3O)C(=O)C3=C(O)CC(C)C(C)C3(C(=O)OC)O4)c2O1
	InChI	InChI=1S/C35H38O13/c1-15-12-22(37)28-30(41)27-24(47-35(28,18(15)4)33(43)46-7)11-9-19(29(27)40)20-8-10-21(36)26-23(38)14-34(32(42)45-6,48-31(20)26)17(3)16(2)13-25(39)44-5/h8-11,15-18,36-37,40H,12-14H2,1-7H3/t15-,16-,17+,18+,34-,35-/m0/s1
	InChIKey	KYBZYRFLEIIBES-XYWBEIDYSA-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:	666.68	ALogp:	4.5
HBD:	3	HBA:	13
Rotatable Bonds:	7	Lipinski's rule of five:	Rejected
Polar Surface Area:	192.2	Aromatic Rings:	5
Heavy Atoms:	48	QED Weighted:	0.266

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.115	MDCK Permeability:	0.00002090
Pgp-inhibitor:	0.979	Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.35	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.719

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012	Plasma Protein Binding (PPB):	93.39%
Volume Distribution (VD):	0.554	Fu:	2.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.9
CYP2C19-inhibitor:	0.412	CYP2C19-substrate:	0.625
CYP2C9-inhibitor:	0.784	CYP2C9-substrate:	0.333
CYP2D6-inhibitor:	0.052	CYP2D6-substrate:	0.192
CYP3A4-inhibitor:	0.939	CYP3A4-substrate:	0.79

ADMET: Excretion

Clearance (CL):

10.904

Half-life (T1/2):

0.022

ADMET: Toxicity

hERG Blockers:	0.014	Human Hepatotoxicity (H-HT):	0.896
Drug-inuced Liver Injury (DILI):	0.962	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.977	Maximum Recommended Daily Dose:	0.301
Skin Sensitization:	0.014	Carcinogencity:	0.041
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.024

*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
ENC005729		0.727			D0T5XN		0.280
ENC003346		0.709			D07IPB		0.265
ENC005727		0.660			D01UBX		0.263
ENC003347		0.654			D0Q0PR		0.259
ENC005728		0.613			D01XWG		0.254
ENC005732		0.609			D07VLY		0.250
ENC005735		0.589			D0C9XJ		0.250
ENC006115		0.583			D01XDL		0.247
ENC005885		0.558			D0FX2Q		0.242
ENC005736		0.541			D0T8EH		0.239

*Note: the compound similarity was calculated by RDKIT.