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 D
	Molecular Formula	C30H37NO6
	IUPAC Name*	[(1R,5R)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
	SMILES	CC1CC=CC2C(C(=C)C(C3[C@@]2(C(C=C[C@@](C1=O)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)O
	InChI	InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/t17?,18?,22?,23?,24?,25?,26?,29-,30-/m1/s1
	InChIKey	SDZRWUKZFQQKKV-BPYILLIUSA-N
	Synonyms	cytochalasin D; Zygosporin A;NSC 209835; 22144-77-0
	CAS	22144-77-0
	PubChem CID	146158182
	ChEMBL ID	NA

*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:	507.6	ALogp:	2.7
HBD:	3	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	113.0	Aromatic Rings:	4
Heavy Atoms:	37	QED Weighted:	0.425

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.942	MDCK Permeability:	0.00003880
Pgp-inhibitor:	0.035	Pgp-substrate:	0.031
Human Intestinal Absorption (HIA):	0.185	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.651	Plasma Protein Binding (PPB):	85.21%
Volume Distribution (VD):	1.683	Fu:	17.70%

ADMET: Metabolism

CYP1A2-inhibitor:	0.016	CYP1A2-substrate:	0.094
CYP2C19-inhibitor:	0.071	CYP2C19-substrate:	0.459
CYP2C9-inhibitor:	0.048	CYP2C9-substrate:	0.098
CYP2D6-inhibitor:	0.01	CYP2D6-substrate:	0.094
CYP3A4-inhibitor:	0.925	CYP3A4-substrate:	0.489

ADMET: Excretion

Clearance (CL):

2.984

Half-life (T1/2):

0.11

ADMET: Toxicity

hERG Blockers:	0.006	Human Hepatotoxicity (H-HT):	0.072
Drug-inuced Liver Injury (DILI):	0.874	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.731	Maximum Recommended Daily Dose:	0.409
Skin Sensitization:	0.016	Carcinogencity:	0.155
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.524

*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
ENC004468		0.818			D06CWH		0.274
ENC003300		0.802			D0V3ZA		0.273
ENC004463		0.772			D0SP3D		0.272
ENC004444		0.770			D01TSI		0.266
ENC005442		0.765			D09NNH		0.265
ENC002202		0.765			D0W7RJ		0.261
ENC004341		0.752			D0R1BD		0.252
ENC006059		0.752			D0A5LH		0.247
ENC005506		0.752			D0TB8C		0.245
ENC005175		0.752			D0D7KC		0.245

*Note: the compound similarity was calculated by RDKIT.