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	notoamide D
	Molecular Formula	C26H31N3O4
	IUPAC Name*	(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-dione
	SMILES	CC1(C=CC2=C(O1)C=CC3=C2N[C@@]4([C@]3(C[C@@H]5N4C(=O)[C@@H]6CCCN6C5=O)O)C(C)(C)C=C)C
	InChI	InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1
	InChIKey	ZPTMKNVJQZMLNE-SSQYTKQRSA-N
	Synonyms	notoamide D; Notamide D; (-)-notoamide D; CHEMBL4105208; CHEBI:145686; NSC789225; NSC-789225; (1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-dione; (6bR,7aS,12aS,14aS)-6b-hydroxy-3,3-dimethyl-14a-(2-methylbut-3-en-2-yl)-3,6b,7,7a,10,11,12,12a,14a,15-decahydro-8H,13H-pyrano[2,3-g]pyrrolo[1'',2'':4',5']pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-8,13-dione; 937251-98-4
	CAS	NA
	PubChem CID	16127841
	ChEMBL ID	CHEMBL4105208

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyrroloindoles Direct Parent: Pyrroloindoles	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:	449.5	ALogp:	3.1
HBD:	2	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	82.1	Aromatic Rings:	6
Heavy Atoms:	33	QED Weighted:	0.672

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.891	MDCK Permeability:	0.00002450
Pgp-inhibitor:	0.997	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.131	20% Bioavailability (F20%):	0.186
30% Bioavailability (F30%):	0.844

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.183	Plasma Protein Binding (PPB):	92.55%
Volume Distribution (VD):	1.275	Fu:	5.22%

ADMET: Metabolism

CYP1A2-inhibitor:	0.014	CYP1A2-substrate:	0.126
CYP2C19-inhibitor:	0.76	CYP2C19-substrate:	0.846
CYP2C9-inhibitor:	0.931	CYP2C9-substrate:	0.74
CYP2D6-inhibitor:	0.194	CYP2D6-substrate:	0.16
CYP3A4-inhibitor:	0.97	CYP3A4-substrate:	0.952

ADMET: Excretion

Clearance (CL):

3.601

Half-life (T1/2):

0.066

ADMET: Toxicity

hERG Blockers:	0.007	Human Hepatotoxicity (H-HT):	0.832
Drug-inuced Liver Injury (DILI):	0.96	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.891	Maximum Recommended Daily Dose:	0.944
Skin Sensitization:	0.182	Carcinogencity:	0.964
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.691

*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
ENC004064		0.632			D02IQY		0.273
ENC002535		0.583			D06YFA		0.257
ENC003156		0.508			D01TSI		0.244
ENC004604		0.500			D0V3ZA		0.237
ENC004947		0.492			D0SP3D		0.231
ENC004065		0.492			D09NNH		0.230
ENC002052		0.423			D0W7RJ		0.224
ENC001985		0.417			D0P0HT		0.216
ENC005468		0.408			D0V4WD		0.216
ENC002536		0.408			D0D2VS		0.216

*Note: the compound similarity was calculated by RDKIT.