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 H
	Molecular Formula	C25H35NO5
	IUPAC Name*	(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,6-dihydrofuro[3,2-g]isoindole]-8'-one
	SMILES	C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5CN(C(=O)C5=C4O3)CCO)O)(CC[C@H](C2(C)C)O)C
	InChI	InChI=1S/C25H35NO5/c1-14-5-6-18-23(2,3)19(29)7-8-24(18,4)25(14)12-16-17(28)11-15-13-26(9-10-27)22(30)20(15)21(16)31-25/h11,14,18-19,27-29H,5-10,12-13H2,1-4H3/t14-,18+,19-,24+,25-/m1/s1
	InChIKey	JPZJNLGSNUKQJO-ZEZYSELDSA-N
	Synonyms	Chartarlactam H; CHEMBL3104967
	CAS	NA
	PubChem CID	76313877
	ChEMBL ID	CHEMBL3104967

*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:	429.5	ALogp:	3.2
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	90.2	Aromatic Rings:	5
Heavy Atoms:	31	QED Weighted:	0.661

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5	MDCK Permeability:	0.00000813
Pgp-inhibitor:	0.039	Pgp-substrate:	0.965
Human Intestinal Absorption (HIA):	0.151	20% Bioavailability (F20%):	0.7
30% Bioavailability (F30%):	0.052

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.922	Plasma Protein Binding (PPB):	75.50%
Volume Distribution (VD):	2.887	Fu:	18.42%

ADMET: Metabolism

CYP1A2-inhibitor:	0.233	CYP1A2-substrate:	0.626
CYP2C19-inhibitor:	0.042	CYP2C19-substrate:	0.504
CYP2C9-inhibitor:	0.621	CYP2C9-substrate:	0.743
CYP2D6-inhibitor:	0.266	CYP2D6-substrate:	0.296
CYP3A4-inhibitor:	0.151	CYP3A4-substrate:	0.225

ADMET: Excretion

Clearance (CL):

9.088

Half-life (T1/2):

0.406

ADMET: Toxicity

hERG Blockers:	0.056	Human Hepatotoxicity (H-HT):	0.32
Drug-inuced Liver Injury (DILI):	0.04	AMES Toxicity:	0.436
Rat Oral Acute Toxicity:	0.883	Maximum Recommended Daily Dose:	0.958
Skin Sensitization:	0.848	Carcinogencity:	0.241
Eye Corrosion:	0.003	Eye Irritation:	0.203
Respiratory Toxicity:	0.912

*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
ENC002034		0.828			D04VIS		0.275
ENC002992		0.828			D0L2LS		0.261
ENC002995		0.723			D0Z1XD		0.259
ENC002996		0.723			D0Q6NZ		0.258
ENC003789		0.723			D03XOC		0.256
ENC003019		0.676			D0R7JT		0.254
ENC003552		0.657			D0PG8O		0.248
ENC001965		0.654			D0KR5B		0.248
ENC005396		0.653			D0IX6I		0.248
ENC003020		0.653			D0U3GL		0.248

*Note: the compound similarity was calculated by RDKIT.