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	pyrrospirone F
	Molecular Formula	C32H43NO5
	IUPAC Name*	7-hydroxy-17-(1-hydroxyethyl)-12,14,16,19,21-pentamethyl-2-oxa-6-azahexacyclo[12.9.2.13,7.15,9.011,24.018,23]hexacosa-1(22),14,19,25-tetraene-4,8-dione
	SMILES	CC1=CC(C)(C(C)O)C2C(=O)C3CC(O)(Cc4ccc(cc4)OC4C2C1C1(C)CC(C)CC(C)C41)NC3=O
	InChI	InChI=1S/C32H43NO5/c1-16-11-17(2)25-28-23-24(31(25,6)12-16)18(3)13-30(5,19(4)34)26(23)27(35)22-15-32(37,33-29(22)36)14-20-7-9-21(38-28)10-8-20/h7-10,13,16-17,19,22-26,28,34,37H,11-12,14-15H2,1-6H3,(H,33,36)/t16-,17+,19+,22-,23+,24-,25+,26+,28+,30-,31+,32-/m1/s1
	InChIKey	YDVFTOUQAGTCHM-NRLNSIIISA-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: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Eicosanoids Direct Parent: Prostaglandins and relate	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:	521.7	ALogp:	4.3
HBD:	3	HBA:	5
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	95.9	Aromatic Rings:	7
Heavy Atoms:	38	QED Weighted:	0.363

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.923	MDCK Permeability:	0.00011937
Pgp-inhibitor:	0.828	Pgp-substrate:	0.259
Human Intestinal Absorption (HIA):	0.024	20% Bioavailability (F20%):	0.013
30% Bioavailability (F30%):	0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.588	Plasma Protein Binding (PPB):	94.50%
Volume Distribution (VD):	1.958	Fu:	2.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.838
CYP2C19-inhibitor:	0.282	CYP2C19-substrate:	0.93
CYP2C9-inhibitor:	0.32	CYP2C9-substrate:	0.182
CYP2D6-inhibitor:	0.018	CYP2D6-substrate:	0.344
CYP3A4-inhibitor:	0.865	CYP3A4-substrate:	0.794

ADMET: Excretion

Clearance (CL):

16.386

Half-life (T1/2):

0.027

ADMET: Toxicity

hERG Blockers:	0.179	Human Hepatotoxicity (H-HT):	0.589
Drug-inuced Liver Injury (DILI):	0.804	AMES Toxicity:	0.005
Rat Oral Acute Toxicity:	0.996	Maximum Recommended Daily Dose:	0.926
Skin Sensitization:	0.026	Carcinogencity:	0.024
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.93

*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
ENC004853		0.823			D0W2EK		0.238
ENC003349		0.714			D0E9KA		0.232
ENC003851		0.685			D0I5DS		0.229
ENC003989		0.620			D0F1EX		0.226
ENC005320		0.617			D05VQI		0.223
ENC003503		0.585			D0V4WD		0.222
ENC003137		0.569			D0D2TN		0.221
ENC005770		0.504			D0CZ1Q		0.221
ENC003606		0.453			D08PIQ		0.221
ENC005366		0.453			D03IKT		0.218

*Note: the compound similarity was calculated by RDKIT.