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	GKK1032B
	Molecular Formula	C32H39NO4
	IUPAC Name*	(3S,4R,5S,7R,9S,10S,13S,14R,16R,20S,27S)-13-ethenyl-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione
	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@]([C@@H]4C(=O)[C@H]5[C@H](CC6=CC=C(O3)C=C6)C(=O)NC5=O)(C)C=C)C)C
	InChI	InChI=1S/C32H39NO4/c1-7-31(5)15-18(4)24-23-26(31)27(34)22-21(29(35)33-30(22)36)13-19-8-10-20(11-9-19)37-28(23)25-17(3)12-16(2)14-32(24,25)6/h7-11,15-17,21-26,28H,1,12-14H2,2-6H3,(H,33,35,36)/t16-,17+,21+,22-,23+,24-,25+,26+,28+,31+,32+/m1/s1
	InChIKey	GAPPHVJLWSRLAC-ZABYPXOYSA-N
	Synonyms	GKK1032B; 358375-11-8; (3S,4R,5S,7R,9S,10S,13S,14R,16R,20S,27S)-13-ethenyl-5,7,9,11,13-pentamethyl-2-oxa-18-azahexacyclo[20.2.2.13,10.04,9.016,20.014,27]heptacosa-1(25),11,22(26),23-tetraene-15,17,19-trione; (3aR,9aR,9bS,10R,12S,13aR,13bR,13cR,16R,16aS,17aS)-rel-(+)-16-ethenyl-3a,9b,10,11,12,13,13a,13b,13c,16,16a,17a-dodecahydro-10,12,13a,14,16-<wbbr/>pentamethyl-5,8-ethenofluoreno[9',1':2,3,4]oxacyclododecino[6,7-c]pyrrole-1,3,17(2H,4H,9aH)-trione; HY-N8498; CS-0145018
	CAS	NA
	PubChem CID	134865937
	ChEMBL ID	NA

*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:	501.7	ALogp:	6.2
HBD:	1	HBA:	4
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	72.5	Aromatic Rings:	7
Heavy Atoms:	37	QED Weighted:	0.315

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.228	MDCK Permeability:	0.00002430
Pgp-inhibitor:	0.542	Pgp-substrate:	0.111
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	Plasma Protein Binding (PPB):	100.66%
Volume Distribution (VD):	1.549	Fu:	1.50%

ADMET: Metabolism

CYP1A2-inhibitor:	0.166	CYP1A2-substrate:	0.444
CYP2C19-inhibitor:	0.701	CYP2C19-substrate:	0.462
CYP2C9-inhibitor:	0.843	CYP2C9-substrate:	0.948
CYP2D6-inhibitor:	0.884	CYP2D6-substrate:	0.178
CYP3A4-inhibitor:	0.947	CYP3A4-substrate:	0.744

ADMET: Excretion

Clearance (CL):

8.416

Half-life (T1/2):

0.019

ADMET: Toxicity

hERG Blockers:	0.189	Human Hepatotoxicity (H-HT):	0.812
Drug-inuced Liver Injury (DILI):	0.935	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.929	Maximum Recommended Daily Dose:	0.955
Skin Sensitization:	0.112	Carcinogencity:	0.121
Eye Corrosion:	0.003	Eye Irritation:	0.011
Respiratory Toxicity:	0.883

*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		0.714			D0W2EK		0.225
ENC003989		0.656			D07DIM		0.218
ENC003773		0.591			D0VA0I		0.213
ENC003240		0.591			D09HNR		0.209
ENC004852		0.585			D0V4WD		0.209
ENC003349		0.578			D06XZW		0.205
ENC005320		0.577			D0L7LC		0.205
ENC003137		0.566			D0KR9U		0.204
ENC003851		0.556			D0F1EX		0.204
ENC003606		0.411			D0TG7I		0.203

*Note: the compound similarity was calculated by RDKIT.