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	Chartarlactam I
	Molecular Formula	C23H31NO5
	IUPAC Name*	(2R,3R,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
	SMILES	C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CNC5=O)O)(C[C@H]([C@@H](C2(C)C)O)O)C
	InChI	InChI=1S/C23H31NO5/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12-14(18(13)29-23)10-24-20(12)28/h7,11,16-17,19,25-27H,5-6,8-10H2,1-4H3,(H,24,28)/t11-,16-,17+,19+,22+,23-/m1/s1
	InChIKey	RUBLIKRGQGISNL-QVCQCSCRSA-N
	Synonyms	Chartarlactam I; CHEMBL3104968
	CAS	NA
	PubChem CID	76313878
	ChEMBL ID	CHEMBL3104968

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Isoindoles and derivative Subclass: Isoindolines Direct Parent: Isoindolones	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:	401.5	ALogp:	2.8
HBD:	4	HBA:	5
Rotatable Bonds:	0	Lipinski's rule of five:	Accepted
Polar Surface Area:	99.0	Aromatic Rings:	5
Heavy Atoms:	29	QED Weighted:	0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.35	MDCK Permeability:	0.00000449
Pgp-inhibitor:	0.009	Pgp-substrate:	0.983
Human Intestinal Absorption (HIA):	0.045	20% Bioavailability (F20%):	0.35
30% Bioavailability (F30%):	0.025

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.258	Plasma Protein Binding (PPB):	93.06%
Volume Distribution (VD):	1.122	Fu:	12.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.209	CYP1A2-substrate:	0.668
CYP2C19-inhibitor:	0.034	CYP2C19-substrate:	0.329
CYP2C9-inhibitor:	0.464	CYP2C9-substrate:	0.853
CYP2D6-inhibitor:	0.548	CYP2D6-substrate:	0.362
CYP3A4-inhibitor:	0.147	CYP3A4-substrate:	0.186

ADMET: Excretion

Clearance (CL):

10.543

Half-life (T1/2):

0.586

ADMET: Toxicity

hERG Blockers:	0.048	Human Hepatotoxicity (H-HT):	0.347
Drug-inuced Liver Injury (DILI):	0.121	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.963	Maximum Recommended Daily Dose:	0.952
Skin Sensitization:	0.905	Carcinogencity:	0.039
Eye Corrosion:	0.003	Eye Irritation:	0.148
Respiratory Toxicity:	0.943

*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
ENC003017		1.000			D0D2TN		0.267
ENC001975		1.000			D0D1SG		0.261
ENC002009		0.816			D0KR5B		0.261
ENC003012		0.816			D08PIQ		0.256
ENC003259		0.785			D0L2LS		0.252
ENC003020		0.773			D02JNM		0.248
ENC005396		0.773			D04SFH		0.246
ENC002673		0.773			D04VIS		0.246
ENC001965		0.729			D0Y2YP		0.244
ENC003014		0.691			D0Z1FX		0.243

*Note: the compound similarity was calculated by RDKIT.