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	Cytochalasin P1
	Molecular Formula	C30H39NO8
	IUPAC Name*	[(1R,2S,3S,5R,6R,8S,10E,12R,13S,14R,15S,16R,17S)-17-benzyl-6,13,14-trihydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
	SMILES	C[C@H]1C/C=C/[C@H]2[C@@H]([C@]([C@H]([C@@H]3[C@@]2([C@@H]([C@H]4[C@@H](O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)(C)O)O
	InChI	InChI=1S/C30H39NO8/c1-15-10-9-13-19-24(34)28(4,36)16(2)21-20(14-18-11-7-6-8-12-18)31-27(35)30(19,21)26(38-17(3)32)22-25(39-22)29(5,37)23(15)33/h6-9,11-13,15-16,19-22,24-26,34,36-37H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,16-,19-,20-,21-,22+,24-,25+,26+,28+,29-,30-/m0/s1
	InChIKey	TUGYZQLJUCRIQE-FNYQVUCESA-N
	Synonyms	Cytochalasin P1
	CAS	NA
	PubChem CID	156581582
	ChEMBL ID	NA

*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:	541.6	ALogp:	1.5
HBD:	4	HBA:	8
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	146.0	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.258

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.256	MDCK Permeability:	0.00007010
Pgp-inhibitor:	0.991	Pgp-substrate:	0.955
Human Intestinal Absorption (HIA):	0.821	20% Bioavailability (F20%):	0.218
30% Bioavailability (F30%):	0.972

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.187	Plasma Protein Binding (PPB):	90.07%
Volume Distribution (VD):	0.928	Fu:	9.30%

ADMET: Metabolism

CYP1A2-inhibitor:	0.012	CYP1A2-substrate:	0.068
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.412
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.04
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.107
CYP3A4-inhibitor:	0.63	CYP3A4-substrate:	0.292

ADMET: Excretion

Clearance (CL):

2.324

Half-life (T1/2):

0.786

ADMET: Toxicity

hERG Blockers:	0.125	Human Hepatotoxicity (H-HT):	0.694
Drug-inuced Liver Injury (DILI):	0.924	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.534	Maximum Recommended Daily Dose:	0.681
Skin Sensitization:	0.097	Carcinogencity:	0.034
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.227

*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
ENC001886		0.835			D06CWH		0.265
ENC005505		0.810			D0E9KA		0.262
ENC005506		0.795			D0W7RJ		0.261
ENC003763		0.795			D0D4YZ		0.259
ENC005175		0.795			D0O5WP		0.252
ENC005174		0.736			D0R1BD		0.252
ENC003619		0.736			D0V3ZA		0.251
ENC003335		0.736			D0SP3D		0.251
ENC005546		0.720			D09NNH		0.245
ENC003712		0.672			D01TSI		0.245

*Note: the compound similarity was calculated by RDKIT.