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	Amoenamide C
	Molecular Formula	C27H31N3O5
	IUPAC Name*	(1'R,2R,7'S,9'S,12'S)-12'-methoxy-7,7,10',10'-tetramethylspiro[1H-pyrano[2,3-g]indole-2,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2',3,14'-trione
	SMILES	CC1(C=CC2=C(O1)C=CC3=C2N[C@@]4(C3=O)[C@@H]([C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)OC)C
	InChI	InChI=1S/C27H31N3O5/c1-23(2)11-9-14-16(35-23)8-7-15-18(14)28-27(19(15)31)20(34-5)26-17(24(27,3)4)13-25(21(32)29-26)10-6-12-30(25)22(26)33/h7-9,11,17,20,28H,6,10,12-13H2,1-5H3,(H,29,32)/t17-,20+,25-,26+,27-/m0/s1
	InChIKey	BWFJXZORBYERRQ-ZUZRYDNBSA-N
	Synonyms	Amoenamide C
	CAS	NA
	PubChem CID	146682811
	ChEMBL ID	NA

*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:	477.6	ALogp:	2.4
HBD:	2	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	97.0	Aromatic Rings:	8
Heavy Atoms:	35	QED Weighted:	0.644

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.129	MDCK Permeability:	0.00002380
Pgp-inhibitor:	0.989	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.164	20% Bioavailability (F20%):	0.928
30% Bioavailability (F30%):	0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.339	Plasma Protein Binding (PPB):	83.71%
Volume Distribution (VD):	1.085	Fu:	8.52%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.245
CYP2C19-inhibitor:	0.199	CYP2C19-substrate:	0.863
CYP2C9-inhibitor:	0.736	CYP2C9-substrate:	0.057
CYP2D6-inhibitor:	0.105	CYP2D6-substrate:	0.123
CYP3A4-inhibitor:	0.931	CYP3A4-substrate:	0.914

ADMET: Excretion

Clearance (CL):

5.359

Half-life (T1/2):

0.193

ADMET: Toxicity

hERG Blockers:	0.017	Human Hepatotoxicity (H-HT):	0.793
Drug-inuced Liver Injury (DILI):	0.858	AMES Toxicity:	0.708
Rat Oral Acute Toxicity:	0.882	Maximum Recommended Daily Dose:	0.941
Skin Sensitization:	0.266	Carcinogencity:	0.971
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.436

*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
ENC004071		0.780			D06YFA		0.213
ENC004946		0.701			D06HBQ		0.212
ENC002052		0.690			D03ZZK		0.209
ENC004945		0.661			D0C7JF		0.205
ENC004944		0.661			D06XZW		0.204
ENC002538		0.636			D00ETS		0.202
ENC002366		0.629			D02JNM		0.201
ENC002536		0.629			D02IQY		0.200
ENC002534		0.629			D03SKD		0.200
ENC004948		0.602			D0Q4SD		0.199

*Note: the compound similarity was calculated by RDKIT.