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	(13E,19E)-10-Phenyl-16alpha,18beta-dimethyl-18-hydroxy-21beta-acetoxy-6,7beta-epoxy[11]cytochalasa-13,19-diene-1,17-dione
	Molecular Formula	C30H37NO6
	IUPAC Name*	[(1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-5-hydroxy-5,7,14,15-tetramethyl-6,19-dioxo-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-dien-2-yl] acetate
	SMILES	C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]4CC5=CC=CC=C5)C)C
	InChI	InChI=1S/C30H37NO6/c1-17-10-9-13-21-26-29(5,37-26)18(2)24-22(16-20-11-7-6-8-12-20)31-27(34)30(21,24)23(36-19(3)32)14-15-28(4,35)25(17)33/h6-9,11-15,17-18,21-24,26,35H,10,16H2,1-5H3,(H,31,34)/b13-9+,15-14+/t17-,18-,21-,22-,23+,24-,26-,28+,29+,30+/m0/s1
	InChIKey	XHEQULXTQLICFN-QDNKZWAGSA-N
	Synonyms	MLS005941363; CHEMBL299905; SMR004614077; (13E,19E)-10-Phenyl-16alpha,18beta-dimethyl-18-hydroxy-21beta-acetoxy-6,7beta-epoxy[11]cytochalasa-13,19-diene-1,17-dione; (7S,12S,15S,17S,1R,2R,5R,11R,14R)-18-Aza-5-hydroxy-5,7,14,15-tetramethyl-13-oxa-6,19-dioxo-17-benzyltetracyclo[9.8.0.0<1,16>.0<12,14>]nonadeca-3,9-dien-2-yl acetate
	CAS	NA
	PubChem CID	11970174
	ChEMBL ID	CHEMBL299905

*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:	3.3
HBD:	2	HBA:	6
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	105.0	Aromatic Rings:	5
Heavy Atoms:	37	QED Weighted:	0.365

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.039	MDCK Permeability:	0.00001280
Pgp-inhibitor:	0.969	Pgp-substrate:	0.284
Human Intestinal Absorption (HIA):	0.192	20% Bioavailability (F20%):	0.56
30% Bioavailability (F30%):	0.039

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.219	Plasma Protein Binding (PPB):	80.86%
Volume Distribution (VD):	0.744	Fu:	5.83%

ADMET: Metabolism

CYP1A2-inhibitor:	0.022	CYP1A2-substrate:	0.112
CYP2C19-inhibitor:	0.158	CYP2C19-substrate:	0.536
CYP2C9-inhibitor:	0.228	CYP2C9-substrate:	0.049
CYP2D6-inhibitor:	0.012	CYP2D6-substrate:	0.102
CYP3A4-inhibitor:	0.925	CYP3A4-substrate:	0.501

ADMET: Excretion

Clearance (CL):

2.589

Half-life (T1/2):

0.545

ADMET: Toxicity

hERG Blockers:	0.084	Human Hepatotoxicity (H-HT):	0.679
Drug-inuced Liver Injury (DILI):	0.941	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.886	Maximum Recommended Daily Dose:	0.975
Skin Sensitization:	0.099	Carcinogencity:	0.026
Eye Corrosion:	0.003	Eye Irritation:	0.008
Respiratory Toxicity:	0.854

*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
ENC002762		0.820			D06CWH		0.272
ENC002828		0.804			D0V3ZA		0.271
ENC004026		0.765			D0W7RJ		0.268
ENC001886		0.754			D01TSI		0.264
ENC004444		0.733			D09NNH		0.264
ENC004463		0.706			D0SP3D		0.263
ENC005442		0.700			D0R1BD		0.260
ENC001756		0.683			D07HOF		0.250
ENC003712		0.680			D00OAY		0.248
ENC003653		0.678			D0K5OT		0.248

*Note: the compound similarity was calculated by RDKIT.