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	(11)-Cytochalasa-6(12),13-diene-1,21-dione-16,18-dimethyl-7-hydroxy-lO-phenyl-(7S,13E,16S,18S*)
	Molecular Formula	C28H37NO3
	IUPAC Name*	(1S,5R,7S,9E,11S,12R,14R,15S,16R)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadec-9-ene-2,18-dione
	SMILES	C[C@@H]1CCC(=O)[C@@]23[C@H](/C=C/C[C@H](C1)C)[C@H](C(=C)[C@@H]([C@@H]2[C@H](NC3=O)CC4=CC=CC=C4)C)O
	InChI	InChI=1S/C28H37NO3/c1-17-9-8-12-22-26(31)20(4)19(3)25-23(16-21-10-6-5-7-11-21)29-27(32)28(22,25)24(30)14-13-18(2)15-17/h5-8,10-12,17-19,22-23,25-26,31H,4,9,13-16H2,1-3H3,(H,29,32)/b12-8+/t17-,18-,19+,22-,23-,25-,26+,28+/m1/s1
	InChIKey	PTFNSBGUGCYQFN-NWKGAVBNSA-N
	Synonyms	(11)-Cytochalasa-6(12),13-diene-1,21-dione-16,18-dimethyl-7-hydroxy-lO-phenyl-(7S,13E,16S,18S*)
	CAS	NA
	PubChem CID	139586260
	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:	435.6	ALogp:	4.1
HBD:	2	HBA:	3
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.4	Aromatic Rings:	4
Heavy Atoms:	32	QED Weighted:	0.508

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.768	MDCK Permeability:	0.00001950
Pgp-inhibitor:	0.022	Pgp-substrate:	0.891
Human Intestinal Absorption (HIA):	0.278	20% Bioavailability (F20%):	0.112
30% Bioavailability (F30%):	0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.925	Plasma Protein Binding (PPB):	97.47%
Volume Distribution (VD):	1.299	Fu:	2.63%

ADMET: Metabolism

CYP1A2-inhibitor:	0.217	CYP1A2-substrate:	0.125
CYP2C19-inhibitor:	0.942	CYP2C19-substrate:	0.432
CYP2C9-inhibitor:	0.901	CYP2C9-substrate:	0.544
CYP2D6-inhibitor:	0.071	CYP2D6-substrate:	0.12
CYP3A4-inhibitor:	0.934	CYP3A4-substrate:	0.444

ADMET: Excretion

Clearance (CL):

7.138

Half-life (T1/2):

0.177

ADMET: Toxicity

hERG Blockers:	0.088	Human Hepatotoxicity (H-HT):	0.61
Drug-inuced Liver Injury (DILI):	0.304	AMES Toxicity:	0.02
Rat Oral Acute Toxicity:	0.896	Maximum Recommended Daily Dose:	0.879
Skin Sensitization:	0.574	Carcinogencity:	0.198
Eye Corrosion:	0.003	Eye Irritation:	0.013
Respiratory Toxicity:	0.957

*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
ENC005761		0.682			D06CWH		0.270
ENC006133		0.648			D0V3ZA		0.269
ENC004745		0.621			D09NNH		0.269
ENC004243		0.593			D0TB8C		0.266
ENC002183		0.591			D0Z9NZ		0.264
ENC004544		0.578			D0SP3D		0.261
ENC004918		0.578			D01TSI		0.254
ENC004447		0.576			D0I0DL		0.254
ENC002682		0.576			D0IN7I		0.250
ENC003955		0.575			D0NS6H		0.250

*Note: the compound similarity was calculated by RDKIT.