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 B
	Molecular Formula	C28H39NO6
	IUPAC Name*	5-[(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanoic acid
	SMILES	C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(=O)O)O)(CC[C@H](C2(C)C)O)C
	InChI	InChI=1S/C28H39NO6/c1-16-8-9-21-26(2,3)22(31)10-11-27(21,4)28(16)14-18-20(30)13-17-19(24(18)35-28)15-29(25(17)34)12-6-5-7-23(32)33/h13,16,21-22,30-31H,5-12,14-15H2,1-4H3,(H,32,33)/t16-,21+,22-,27+,28-/m1/s1
	InChIKey	OPCQWQMQPFYESC-SELUXCBJSA-N
	Synonyms	Chartarlactam B; CHEMBL3104965
	CAS	NA
	PubChem CID	76335578
	ChEMBL ID	CHEMBL3104965

*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:	485.6	ALogp:	4.1
HBD:	3	HBA:	6
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	107.0	Aromatic Rings:	5
Heavy Atoms:	35	QED Weighted:	0.507

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.631	MDCK Permeability:	0.00000825
Pgp-inhibitor:	0.625	Pgp-substrate:	0.669
Human Intestinal Absorption (HIA):	0.035	20% Bioavailability (F20%):	0.837
30% Bioavailability (F30%):	0.644

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.044	Plasma Protein Binding (PPB):	95.37%
Volume Distribution (VD):	0.363	Fu:	4.88%

ADMET: Metabolism

CYP1A2-inhibitor:	0.07	CYP1A2-substrate:	0.571
CYP2C19-inhibitor:	0.017	CYP2C19-substrate:	0.215
CYP2C9-inhibitor:	0.375	CYP2C9-substrate:	0.812
CYP2D6-inhibitor:	0.054	CYP2D6-substrate:	0.197
CYP3A4-inhibitor:	0.046	CYP3A4-substrate:	0.066

ADMET: Excretion

Clearance (CL):

6.397

Half-life (T1/2):

0.685

ADMET: Toxicity

hERG Blockers:	0.077	Human Hepatotoxicity (H-HT):	0.324
Drug-inuced Liver Injury (DILI):	0.081	AMES Toxicity:	0.113
Rat Oral Acute Toxicity:	0.574	Maximum Recommended Daily Dose:	0.957
Skin Sensitization:	0.621	Carcinogencity:	0.228
Eye Corrosion:	0.003	Eye Irritation:	0.085
Respiratory Toxicity:	0.907

*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
ENC002992		0.810			D00AEQ		0.282
ENC002034		0.810			D03SXE		0.253
ENC003008		0.676			D04GJN		0.252
ENC001965		0.649			D0I2SD		0.252
ENC005396		0.648			D0R7JT		0.252
ENC002673		0.648			D0IX6I		0.246
ENC003020		0.648			D0KR5B		0.246
ENC005398		0.632			D0M4WA		0.245
ENC003552		0.606			D05RXI		0.243
ENC002995		0.587			D04VIS		0.242

*Note: the compound similarity was calculated by RDKIT.