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	19,20-Epoxycytochalasin Q
	Molecular Formula	C30H37NO7
	IUPAC Name*	[(1R,2S,3S,5S,6R,8S,10E,12R,13S,15R,16S,17R,18S)-18-benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate
	SMILES	C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@H]([C@H]5[C@H](O5)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]4CC6=CC=CC=C6)C)C
	InChI	InChI=1S/C30H37NO7/c1-15-10-9-13-19-24-29(5,38-24)16(2)21-20(14-18-11-7-6-8-12-18)31-27(34)30(19,21)26(36-17(3)32)22-25(37-22)28(4,35)23(15)33/h6-9,11-13,15-16,19-22,24-26,35H,10,14H2,1-5H3,(H,31,34)/b13-9+/t15-,16-,19-,20-,21-,22+,24-,25-,26+,28-,29+,30-/m0/s1
	InChIKey	GSPOYKSHFNFUKI-QAWWVLLQSA-N
	Synonyms	19,20-Epoxycytochalasin Q; MLS005941349; SMR004614064; J-012371; [(1R,2S,3S,5S,6R,8S,10E,12R,13S,15R,16S,17R,18S)-18-Benzyl-6-hydroxy-6,8,15,16-tetramethyl-7,20-dioxo-4,14-dioxa-19-azapentacyclo[10.8.0.01,17.03,5.013,15]icos-10-en-2-yl] acetate; 3H-Oxireno[f]oxireno[9,10]cycloundec[1,2-d]isoindole-5,9(4H,10H)-dione, 8-(acetyloxy)-6,6a,7a,8,11,11a,12,12a,13a,13b-decahydro-6-hydroxy-4,6,12,12a-tetramethyl-11-(phenylmethyl)-, (1E,4S,6R,6aS,7aS,8S,8aR,11S,11aR,12S,12aR,13aS,13bR)-
	CAS	NA
	PubChem CID	6479878
	ChEMBL ID	CHEMBL449278

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Isoindoles and derivative Subclass: Isoindolines Direct Parent: Isoindolones	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:	523.6	ALogp:	2.4
HBD:	2	HBA:	7
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	118.0	Aromatic Rings:	6
Heavy Atoms:	38	QED Weighted:	0.355

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.889	MDCK Permeability:	0.00004140
Pgp-inhibitor:	0.999	Pgp-substrate:	0.217
Human Intestinal Absorption (HIA):	0.154	20% Bioavailability (F20%):	0.037
30% Bioavailability (F30%):	0.915

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.739	Plasma Protein Binding (PPB):	92.32%
Volume Distribution (VD):	1.187	Fu:	6.11%

ADMET: Metabolism

CYP1A2-inhibitor:	0.021	CYP1A2-substrate:	0.085
CYP2C19-inhibitor:	0.049	CYP2C19-substrate:	0.449
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.026
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.147
CYP3A4-inhibitor:	0.821	CYP3A4-substrate:	0.382

ADMET: Excretion

Clearance (CL):

4.85

Half-life (T1/2):

0.587

ADMET: Toxicity

hERG Blockers:	0.181	Human Hepatotoxicity (H-HT):	0.418
Drug-inuced Liver Injury (DILI):	0.936	AMES Toxicity:	0.025
Rat Oral Acute Toxicity:	0.416	Maximum Recommended Daily Dose:	0.852
Skin Sensitization:	0.202	Carcinogencity:	0.106
Eye Corrosion:	0.003	Eye Irritation:	0.01
Respiratory Toxicity:	0.886

*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
ENC004310		0.835			D0W7RJ		0.262
ENC005546		0.820			D0R1BD		0.254
ENC003712		0.793			D0V3ZA		0.253
ENC005505		0.786			D00OAY		0.252
ENC003763		0.771			D06CWH		0.252
ENC005175		0.771			D0SP3D		0.246
ENC005506		0.771			D09NNH		0.246
ENC002202		0.754			D01TSI		0.246
ENC003619		0.713			D0D4YZ		0.245
ENC005174		0.713			D07HOF		0.244

*Note: the compound similarity was calculated by RDKIT.