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 F
	Molecular Formula	C29H37NO5
	IUPAC Name*	(1S,4E,6R,10R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione
	SMILES	C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@H]4[C@](O4)([C@H]([C@H]2[C@@H](NC3=O)CC5=CC=CC=C5)C)C)O
	InChI	InChI=1S/C29H37NO5/c1-18-9-7-13-21(31)15-16-24(32)34-29-22(14-8-10-18)26-28(3,35-26)19(2)25(29)23(30-27(29)33)17-20-11-5-4-6-12-20/h4-6,8,11-12,14-16,18-19,21-23,25-26,31H,7,9-10,13,17H2,1-3H3,(H,30,33)/b14-8+,16-15+/t18-,19+,21-,22+,23+,25+,26+,28-,29-/m1/s1
	InChIKey	CXWYFIYZAZBQGQ-QJMMVEIUSA-N
	Synonyms	Cytochalasin F; Cytochalasin F6; 36084-18-1; O75KLH41XO; (1S,4E,6R,10R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-10,17,18-trimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione; 24-Oxa(14)cytochalasa-13,21-diene-1,23-dione, 6,7-epoxy-20-hydroxy-16-methyl-10-phenyl-, (7S,13E,16R,20R,21E)-; UNII-O75KLH41XO; SCHEMBL33570; CHEMBL4849943; DTXSID601317361; MFCD01710738; ZINC105565553; Q27285430; 3H-OXACYCLOTETRADECINO(2,3-D)OXIRENO(F)ISOINDOLE-11,13(4H,14H)-DIONE, 5,6,7,8,15,15A,16,16A,17A,17B-DECAHYDRO-8-HYDROXY-4,16,16A-TRIMETHYL-15-(PHENYLMETHYL)-, (1E,4R,8R,9E,12AS,15S,15AS,16S,16AR,17AS,17BS)-
	CAS	36084-18-1
	PubChem CID	21672263
	ChEMBL ID	CHEMBL4849943

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Alkaloids and derivatives Class: Cytochalasans Subclass: Cytochalasins Direct Parent: Cytochalasins	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:	479.6	ALogp:	4.6
HBD:	2	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	88.2	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.372

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.803	MDCK Permeability:	0.00005220
Pgp-inhibitor:	0.997	Pgp-substrate:	0.483
Human Intestinal Absorption (HIA):	0.099	20% Bioavailability (F20%):	0.028
30% Bioavailability (F30%):	0.073

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.968	Plasma Protein Binding (PPB):	91.86%
Volume Distribution (VD):	0.921	Fu:	1.93%

ADMET: Metabolism

CYP1A2-inhibitor:	0.068	CYP1A2-substrate:	0.136
CYP2C19-inhibitor:	0.816	CYP2C19-substrate:	0.106
CYP2C9-inhibitor:	0.738	CYP2C9-substrate:	0.074
CYP2D6-inhibitor:	0.035	CYP2D6-substrate:	0.317
CYP3A4-inhibitor:	0.934	CYP3A4-substrate:	0.334

ADMET: Excretion

Clearance (CL):

8.745

Half-life (T1/2):

0.503

ADMET: Toxicity

hERG Blockers:	0.63	Human Hepatotoxicity (H-HT):	0.333
Drug-inuced Liver Injury (DILI):	0.528	AMES Toxicity:	0.156
Rat Oral Acute Toxicity:	0.871	Maximum Recommended Daily Dose:	0.894
Skin Sensitization:	0.394	Carcinogencity:	0.388
Eye Corrosion:	0.003	Eye Irritation:	0.012
Respiratory Toxicity:	0.969

*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
ENC001865		0.630			D0V3ZA		0.283
ENC001756		0.618			D01TSI		0.276
ENC002183		0.582			D09NNH		0.275
ENC002762		0.567			D0SP3D		0.275
ENC005546		0.556			D06CWH		0.269
ENC002202		0.546			D0I0DL		0.263
ENC002161		0.544			D0TB8C		0.257
ENC002174		0.544			D0B6CC		0.248
ENC002828		0.543			D0T7WL		0.246
ENC005761		0.520			D0Y9LL		0.245

*Note: the compound similarity was calculated by RDKIT.