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	chaetoglobosin R
	Molecular Formula	C32H38N2O6
	IUPAC Name*	(1R,3E,6R,7E,9S,11E,13R,14S,15S,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione
	SMILES	C[C@H]\1C/C=C/[C@H]2[C@@H]([C@@]([C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)(C)O)O
	InChI	InChI=1S/C32H38N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37-38,40H,8,15H2,1-4H3,(H,34,39)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31-,32+/m0/s1
	InChIKey	GXXPQGPTEVHUTJ-NOQRJRBPSA-N
	Synonyms	chaetoglobosin R; CHEBI:68737; Q27137156; (1R,3E,6R,7E,9S,11E,13R,14S,15S,16S,17R,18S)-6,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-triene-2,5,20-trione; (3S,3aR,4S,5S,6S,6aR,7E,10S,11E,13R,15E,17aR)-5,6,13-trihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-2,3,3a,4,5,6,6a,9,10,13-decahydro-1H-cyclotrideca[d]isoindole-1,14,17-trione
	CAS	NA
	PubChem CID	11192029
	ChEMBL ID	NA

*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:	546.7	ALogp:	2.7
HBD:	5	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	140.0	Aromatic Rings:	5
Heavy Atoms:	40	QED Weighted:	0.288

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.007	MDCK Permeability:	0.00001260
Pgp-inhibitor:	0.97	Pgp-substrate:	0.937
Human Intestinal Absorption (HIA):	0.171	20% Bioavailability (F20%):	0.097
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.287	Plasma Protein Binding (PPB):	94.87%
Volume Distribution (VD):	0.271	Fu:	3.12%

ADMET: Metabolism

CYP1A2-inhibitor:	0.03	CYP1A2-substrate:	0.218
CYP2C19-inhibitor:	0.164	CYP2C19-substrate:	0.422
CYP2C9-inhibitor:	0.205	CYP2C9-substrate:	0.43
CYP2D6-inhibitor:	0.024	CYP2D6-substrate:	0.114
CYP3A4-inhibitor:	0.892	CYP3A4-substrate:	0.259

ADMET: Excretion

Clearance (CL):

4.978

Half-life (T1/2):

0.634

ADMET: Toxicity

hERG Blockers:	0.047	Human Hepatotoxicity (H-HT):	0.456
Drug-inuced Liver Injury (DILI):	0.223	AMES Toxicity:	0.041
Rat Oral Acute Toxicity:	0.712	Maximum Recommended Daily Dose:	0.932
Skin Sensitization:	0.156	Carcinogencity:	0.107
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.936

*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
ENC004473		0.840			D01TSI		0.266
ENC002440		0.802			D0V3ZA		0.259
ENC003226		0.744			D0SP3D		0.259
ENC006149		0.698			D09NNH		0.253
ENC002953		0.677			D0W7WC		0.245
ENC003586		0.672			D02DMQ		0.245
ENC002679		0.649			D0BV3J		0.244
ENC002681		0.639			D05EJG		0.236
ENC002955		0.639			D02XIY		0.231
ENC004470		0.622			D0R5OS		0.223

*Note: the compound similarity was calculated by RDKIT.