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 Ppho
	Molecular Formula	C30H41NO6
	IUPAC Name*	[(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-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=C/[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)(C)O)O
	InChI	InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30+/m0/s1
	InChIKey	AVASIWUXPVFFGK-WRERFMELSA-N
	Synonyms	Cytochalasin Ppho; cytochalasin p; 108050-27-7; WQ5B4204W8; [(1R,2R,3E,5R,7S,9E,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate; (11)Cytochalasa-13,19-dien-1-one, 21-(acetyloxy)-6,7,18-trihydroxy-16,18-dimethyl-10-phenyl-, (6S,7S,13E,16S,18R,19E,21R)-; 1H-Cycloundec(d)isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-5,6,12-trihydroxy-4,5,10,12-tetramethyl-3-(phenylmethyl)-, (3S-(3R,3aS,4R,5R,6R,6aS,7E,10R,12S,13E,15S,15aS))-; UNII-WQ5B4204W8; SCHEMBL33778; MLS000563205; CHEMBL3211677; CHEBI:187651; SMR000470862; Q27292771; 1H-Cycloundec(d)isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-5,6,12-trihydroxy-4,5,10,12- tetramethyl-3-(phenylmethyl)-, (3S,3aR,4S,5S,6S,6aR,7E,10S,12R,13E,15R,15aR)-; 1H-CYCLOUNDEC(D)ISOINDOL-1-ONE, 15-(ACETYLOXY)-2,3,3A,4,5,6,6A,9,10,11,12,15-DODECAHYDRO-5,6,12-TRIHYDROXY-4,5,10,12-TETRAMETHYL-3-(PHENYLMETHYL)-, (3S,3AR,4S,5S,6S,6AR,7E,10S,12R,13E,15R,15AR)-
	CAS	108050-27-7
	PubChem CID	13892289
	ChEMBL ID	CHEMBL3211677

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Alkaloids and derivatives Class: Cytochalasans Subclass: No Rank at Level Subclass Direct Parent: Cytochalasans	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:	511.6	ALogp:	2.9
HBD:	4	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	116.0	Aromatic Rings:	4
Heavy Atoms:	37	QED Weighted:	0.363

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.471	MDCK Permeability:	0.00002500
Pgp-inhibitor:	0.6	Pgp-substrate:	0.879
Human Intestinal Absorption (HIA):	0.759	20% Bioavailability (F20%):	0.141
30% Bioavailability (F30%):	0.033

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.186	Plasma Protein Binding (PPB):	79.66%
Volume Distribution (VD):	0.458	Fu:	5.69%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.096
CYP2C19-inhibitor:	0.159	CYP2C19-substrate:	0.621
CYP2C9-inhibitor:	0.221	CYP2C9-substrate:	0.139
CYP2D6-inhibitor:	0.016	CYP2D6-substrate:	0.104
CYP3A4-inhibitor:	0.83	CYP3A4-substrate:	0.262

ADMET: Excretion

Clearance (CL):

2.304

Half-life (T1/2):

0.546

ADMET: Toxicity

hERG Blockers:	0.045	Human Hepatotoxicity (H-HT):	0.586
Drug-inuced Liver Injury (DILI):	0.318	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.453	Maximum Recommended Daily Dose:	0.972
Skin Sensitization:	0.121	Carcinogencity:	0.022
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.931

*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
ENC003653		1.000			D06CWH		0.290
ENC005133		0.836			D05VQI		0.268
ENC002762		0.827			D03IKT		0.257
ENC003170		0.813			D0F1EX		0.257
ENC004468		0.786			D0E9KA		0.253
ENC002763		0.724			D0O5WP		0.252
ENC001922		0.722			D0R1BD		0.252
ENC003331		0.719			D08PIQ		0.252
ENC005131		0.687			D0V3ZA		0.251
ENC002202		0.678			D0SP3D		0.251

*Note: the compound similarity was calculated by RDKIT.