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	(3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate
	Molecular Formula	C30H39NO5
	IUPAC Name*	[(1R,2R,3E,5R,7S,11R,12S,14S,15R,16S)-16-benzyl-5,12-dihydroxy-5,7,14-trimethyl-13-methylidene-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
	SMILES	C[C@H]1CC=C[C@H]2[C@@H](C(=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)O
	InChI	InChI=1S/C30H39NO5/c1-18-10-9-13-23-27(33)20(3)19(2)26-24(16-22-11-7-6-8-12-22)31-28(34)30(23,26)25(36-21(4)32)14-15-29(5,35)17-18/h6-9,11-15,18-19,23-27,33,35H,3,10,16-17H2,1-2,4-5H3,(H,31,34)/b13-9?,15-14+/t18-,19+,23-,24-,25+,26-,27+,29-,30+/m0/s1
	InChIKey	NAEWXXDGBKTIMN-QHHTXPBHSA-N
	Synonyms	CYTOCHALASIN H; GLXC-26173; 53760-19-3; (3S,3aR,4S,6S,6aR,7E,10S,12R,13E,15R,15aR)-3-Benzyl-6,12-dihydroxy-4,10,12-trimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl acetate
	CAS	53760-19-3
	PubChem CID	164946739
	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:	493.6	ALogp:	3.4
HBD:	3	HBA:	5
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	95.9	Aromatic Rings:	4
Heavy Atoms:	36	QED Weighted:	0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.289	MDCK Permeability:	0.00002340
Pgp-inhibitor:	0.009	Pgp-substrate:	0.953
Human Intestinal Absorption (HIA):	0.077	20% Bioavailability (F20%):	0.012
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.609	Plasma Protein Binding (PPB):	72.29%
Volume Distribution (VD):	1.234	Fu:	19.28%

ADMET: Metabolism

CYP1A2-inhibitor:	0.037	CYP1A2-substrate:	0.113
CYP2C19-inhibitor:	0.633	CYP2C19-substrate:	0.528
CYP2C9-inhibitor:	0.609	CYP2C9-substrate:	0.102
CYP2D6-inhibitor:	0.038	CYP2D6-substrate:	0.084
CYP3A4-inhibitor:	0.902	CYP3A4-substrate:	0.248

ADMET: Excretion

Clearance (CL):

5.652

Half-life (T1/2):

0.255

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.487
Drug-inuced Liver Injury (DILI):	0.685	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.783	Maximum Recommended Daily Dose:	0.982
Skin Sensitization:	0.089	Carcinogencity:	0.042
Eye Corrosion:	0.003	Eye Irritation:	0.009
Respiratory Toxicity:	0.976

*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
ENC003331		0.823			D06CWH		0.286
ENC004026		0.818			D05VQI		0.262
ENC004243		0.810			D0V3ZA		0.261
ENC002261		0.786			D0SP3D		0.261
ENC003653		0.786			D0D7KC		0.257
ENC002763		0.768			D0TB8C		0.257
ENC001922		0.766			D01TSI		0.254
ENC002762		0.761			D09NNH		0.254
ENC006059		0.750			D0W7RJ		0.246
ENC004341		0.750			D0R1BD		0.246

*Note: the compound similarity was calculated by RDKIT.