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	Miophytocen A
	Molecular Formula	C29H38O8
	IUPAC Name*	(1R,2S,3R,6Z,8E,10R,14E,19R,23R,24R,26R)-1-hydroxy-10-[(1R)-1-hydroxyethyl]-2,14,22-trimethyl-4,11,17,25-tetraoxapentacyclo[21.3.1.13,26.02,19.019,24]octacosa-6,8,14,21-tetraene-5,16-dione
	SMILES	C/C/1=C\C(=O)OC[C@]23CC=C([C@@H]4[C@H]2O[C@@H]5C[C@H]([C@]3([C@@]5(C4)O)C)OC(=O)/C=C\C=C\[C@@H](OCC1)[C@@H](C)O)C
	InChI	InChI=1S/C29H38O8/c1-17-10-12-34-21(19(3)30)7-5-6-8-24(31)36-22-14-23-29(33)15-20-18(2)9-11-28(26(20)37-23,27(22,29)4)16-35-25(32)13-17/h5-9,13,19-23,26,30,33H,10-12,14-16H2,1-4H3/b7-5+,8-6-,17-13+/t19-,20-,21-,22-,23-,26-,27-,28-,29+/m1/s1
	InChIKey	CMYUURXKIJZUGB-QZANRFNGSA-N
	Synonyms	Miophytocen A; 5T85BY9B6A; (9R-(3E,9R(R),10E,12Z,16R,16As,17R,18R,19ar,20R,23ar*))-6,7,16,16a,17,18,19a,20-octahydro-17-hydroxy-9-(1-hydroxyethyl)-5,16a,21-trimethyl-16,18:17,20-dimethano-1H,3H,23H-(1,6,12)trioxacyclooctadecino(3,4-d)(1)benzopyran-3,14(9H)-dione; 16,18:17,20-Dimethano-1H,3H,23H-(1,6,12)trioxacyclooctadecino(3,4-d)(1)benzopyran-3,14(9H)-dione, 6,7,16,16a,17,18,19a,20-octahydro-17-hydroxy-9-((1R)-1-hydroxyethyl)-5,16a,21-trimethyl-, (4E,9R,10E,12Z,16R,16aS,17R,18R,19aR,20R,23aR)-; 99764-49-5; UNII-5T85BY9B6A; Q27896945
	CAS	99764-49-5
	PubChem CID	122201252
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Oxepanes Subclass: No Rank at Level Subclass Direct Parent: Oxepanes	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:	514.6	ALogp:	2.2
HBD:	2	HBA:	8
Rotatable Bonds:	1	Lipinski's rule of five:	Rejected
Polar Surface Area:	112.0	Aromatic Rings:	6
Heavy Atoms:	37	QED Weighted:	0.402

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.107	MDCK Permeability:	0.00001380
Pgp-inhibitor:	0.231	Pgp-substrate:	0.988
Human Intestinal Absorption (HIA):	0.071	20% Bioavailability (F20%):	0.697
30% Bioavailability (F30%):	0.733

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.234	Plasma Protein Binding (PPB):	83.11%
Volume Distribution (VD):	1.735	Fu:	6.26%

ADMET: Metabolism

CYP1A2-inhibitor:	0.024	CYP1A2-substrate:	0.11
CYP2C19-inhibitor:	0.394	CYP2C19-substrate:	0.593
CYP2C9-inhibitor:	0.855	CYP2C9-substrate:	0.062
CYP2D6-inhibitor:	0.025	CYP2D6-substrate:	0.101
CYP3A4-inhibitor:	0.85	CYP3A4-substrate:	0.549

ADMET: Excretion

Clearance (CL):

1.633

Half-life (T1/2):

0.828

ADMET: Toxicity

hERG Blockers:	0.799	Human Hepatotoxicity (H-HT):	0.738
Drug-inuced Liver Injury (DILI):	0.147	AMES Toxicity:	0.198
Rat Oral Acute Toxicity:	0.272	Maximum Recommended Daily Dose:	0.957
Skin Sensitization:	0.966	Carcinogencity:	0.07
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.91

*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
ENC003126		0.661			D02JNM		0.233
ENC003943		0.623			D09WYX		0.232
ENC002050		0.611			D04QNO		0.227
ENC004393		0.595			D0Y7IU		0.227
ENC004775		0.595			D0K7HU		0.225
ENC003173		0.541			D0I5DS		0.222
ENC002240		0.489			D09YHJ		0.217
ENC004392		0.472			D0P0HT		0.215
ENC004254		0.435			D0V4WD		0.215
ENC004774		0.430			D0Y2YP		0.214

*Note: the compound similarity was calculated by RDKIT.