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 E
	Molecular Formula	C32H41NO5
	IUPAC Name*	(1S,3R,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
	SMILES	C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@H]4[C@H]([C@@]2(C1)C)C(=C[C@]5([C@@H]4C(=O)[C@]6(C[C@H]5O)C[C@](CC7=CC=C(O3)C=C7)(NC6=O)O)C)C)C
	InChI	InChI=1S/C32H41NO5/c1-16-10-17(2)24-26-22-23(30(24,5)11-16)18(3)12-29(4)21(34)14-31(27(35)25(22)29)15-32(37,33-28(31)36)13-19-6-8-20(38-26)9-7-19/h6-9,12,16-17,21-26,34,37H,10-11,13-15H2,1-5H3,(H,33,36)/t16-,17+,21-,22+,23-,24+,25+,26+,29-,30+,31+,32-/m1/s1
	InChIKey	OZCVEXIHCIYUCZ-LVFIZYTASA-N
	Synonyms	Pyrrospirone E; CHEMBL4798529
	CAS	NA
	PubChem CID	139590337
	ChEMBL ID	CHEMBL4798529

*Note: the IUPAC Name was collected from PubChem.

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:	519.7	ALogp:	4.6
HBD:	3	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Rejected
Polar Surface Area:	95.9	Aromatic Rings:	8
Heavy Atoms:	38	QED Weighted:	0.342

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.368	MDCK Permeability:	0.00000916
Pgp-inhibitor:	0.365	Pgp-substrate:	0.998
Human Intestinal Absorption (HIA):	0.008	20% Bioavailability (F20%):	0.029
30% Bioavailability (F30%):	0.828

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.884	Plasma Protein Binding (PPB):	87.58%
Volume Distribution (VD):	1.636	Fu:	8.95%

ADMET: Metabolism

CYP1A2-inhibitor:	0.034	CYP1A2-substrate:	0.831
CYP2C19-inhibitor:	0.64	CYP2C19-substrate:	0.853
CYP2C9-inhibitor:	0.337	CYP2C9-substrate:	0.077
CYP2D6-inhibitor:	0.066	CYP2D6-substrate:	0.059
CYP3A4-inhibitor:	0.983	CYP3A4-substrate:	0.874

ADMET: Excretion

Clearance (CL):

13.999

Half-life (T1/2):

0.218

ADMET: Toxicity

hERG Blockers:	0.186	Human Hepatotoxicity (H-HT):	0.585
Drug-inuced Liver Injury (DILI):	0.488	AMES Toxicity:	0.028
Rat Oral Acute Toxicity:	0.912	Maximum Recommended Daily Dose:	0.969
Skin Sensitization:	0.039	Carcinogencity:	0.178
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.968

*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
ENC004852		0.685			D0W2EK		0.259
ENC004853		0.683			D0E9KA		0.238
ENC003989		0.654			D0P0HT		0.238
ENC003349		0.602			D0CZ1Q		0.236
ENC003137		0.565			D0F1EX		0.233
ENC003503		0.556			D00GOS		0.233
ENC005320		0.552			D0I5DS		0.228
ENC005766		0.545			D0D2TN		0.228
ENC003606		0.459			D08PIQ		0.228
ENC005366		0.459			D04SFH		0.227

*Note: the compound similarity was calculated by RDKIT.