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	Purpurogenolide F
	Molecular Formula	C24H26O9
	IUPAC Name*	21-hydroxy-7,7,15,20,22-pentamethylspiro[2,6,17,19-tetraoxaheptacyclo[11.7.1.11,3.03,12.04,9.015,21.018,22]docosa-4,8-diene-11,2'-oxirane]-10,16-dione
	SMILES	CC1OC2OC(=O)C3(C)CC4C5(CO5)C5=CC(=O)OC(C)(C)C5=CC5OC16OC6(C54C)C23O
	InChI	InChI=1S/C24H26O9/c1-10-23-24(33-23)20(5)13(8-19(4)16(26)30-17(29-10)22(19,24)27)21(9-28-21)12-7-15(25)32-18(2,3)11(12)6-14(20)31-23/h6-7,10,13-14,17,27H,8-9H2,1-5H3/t10-,13-,14+,17-,19+,20-,21+,22+,23+,24-/m1/s1
	InChIKey	DVVDMESWPKTXJA-WZBLSJEASA-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: Furopyrans Subclass: No Rank at Level Subclass Direct Parent: Furopyrans	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:	458.46	ALogp:	0.9
HBD:	1	HBA:	9
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	116.4	Aromatic Rings:	8
Heavy Atoms:	33	QED Weighted:	0.424

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.249	MDCK Permeability:	0.00001440
Pgp-inhibitor:	0.993	Pgp-substrate:	0.05
Human Intestinal Absorption (HIA):	0.09	20% Bioavailability (F20%):	0.954
30% Bioavailability (F30%):	0.909

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.917	Plasma Protein Binding (PPB):	78.18%
Volume Distribution (VD):	1.813	Fu:	19.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.002	CYP1A2-substrate:	0.988
CYP2C19-inhibitor:	0.022	CYP2C19-substrate:	0.83
CYP2C9-inhibitor:	0.044	CYP2C9-substrate:	0.006
CYP2D6-inhibitor:	0.002	CYP2D6-substrate:	0.091
CYP3A4-inhibitor:	0.161	CYP3A4-substrate:	0.934

ADMET: Excretion

Clearance (CL):

2.208

Half-life (T1/2):

0.044

ADMET: Toxicity

hERG Blockers:	0.002	Human Hepatotoxicity (H-HT):	0.211
Drug-inuced Liver Injury (DILI):	0.958	AMES Toxicity:	0.972
Rat Oral Acute Toxicity:	0.939	Maximum Recommended Daily Dose:	0.17
Skin Sensitization:	0.046	Carcinogencity:	0.957
Eye Corrosion:	0.003	Eye Irritation:	0.045
Respiratory Toxicity:	0.904

*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
ENC003843		0.624			D06IIB		0.234
ENC002931		0.455			D0KR9U		0.234
ENC003927		0.442			D02QJH		0.231
ENC005628		0.380			D02JNM		0.229
ENC002849		0.309			D03ZZK		0.227
ENC004709		0.304			D0Y2YP		0.217
ENC002987		0.301			D0G6AB		0.216
ENC005315		0.297			D0P0HT		0.209
ENC002851		0.296			D0Q4SD		0.208
ENC003408		0.294			D0D2TN		0.207

*Note: the compound similarity was calculated by RDKIT.