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 B
	Molecular Formula	C26H29N3O4
	IUPAC Name*	(1'S,3R,7'S,9'S)-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione
	SMILES	CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]34C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)C
	InChI	InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-20(31)25(15)13-26-17(23(25,3)4)12-24(19(30)28-26)9-5-11-29(24)21(26)32/h6-8,10,17H,5,9,11-13H2,1-4H3,(H,27,31)(H,28,30)/t17-,24-,25+,26-/m0/s1
	InChIKey	RNWRZMCJFWSZOX-OFVWMMNVSA-N
	Synonyms	notoamide B; (-)-Notoamide B; Notamide B; CHEMBL2042022; DTXSID801046203; (1'S,3R,7'S,9'S)-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,2',14'-trione; 937791-52-1
	CAS	937791-52-1
	PubChem CID	16127923
	ChEMBL ID	CHEMBL2042022

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Benzopyrans Subclass: 1-benzopyrans Direct Parent: 2,2-dimethyl-1-benzopyran	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:	447.5	ALogp:	2.1
HBD:	2	HBA:	4
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	87.7	Aromatic Rings:	8
Heavy Atoms:	33	QED Weighted:	0.637

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.304	MDCK Permeability:	0.00002520
Pgp-inhibitor:	0.751	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.078	20% Bioavailability (F20%):	0.652
30% Bioavailability (F30%):	0.908

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.609	Plasma Protein Binding (PPB):	90.39%
Volume Distribution (VD):	1.09	Fu:	8.68%

ADMET: Metabolism

CYP1A2-inhibitor:	0.015	CYP1A2-substrate:	0.724
CYP2C19-inhibitor:	0.238	CYP2C19-substrate:	0.901
CYP2C9-inhibitor:	0.628	CYP2C9-substrate:	0.504
CYP2D6-inhibitor:	0.28	CYP2D6-substrate:	0.137
CYP3A4-inhibitor:	0.936	CYP3A4-substrate:	0.93

ADMET: Excretion

Clearance (CL):

2.912

Half-life (T1/2):

0.194

ADMET: Toxicity

hERG Blockers:	0.032	Human Hepatotoxicity (H-HT):	0.777
Drug-inuced Liver Injury (DILI):	0.902	AMES Toxicity:	0.204
Rat Oral Acute Toxicity:	0.812	Maximum Recommended Daily Dose:	0.918
Skin Sensitization:	0.048	Carcinogencity:	0.961
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.835

*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
ENC002536		1.000			D00ETS		0.221
ENC002052		0.738			D06HBQ		0.219
ENC004071		0.718			D0C7JF		0.213
ENC005468		0.688			D06XZW		0.211
ENC004946		0.687			D06YFA		0.206
ENC004943		0.676			D08UMH		0.205
ENC004072		0.629			D0D2VS		0.205
ENC002538		0.621			D05AFR		0.204
ENC003383		0.600			D03WAJ		0.203
ENC004948		0.573			D01CKY		0.201

*Note: the compound similarity was calculated by RDKIT.