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	isochaetoglobosin D
	Molecular Formula	C32H36N2O5
	IUPAC Name*	(1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone
	SMILES	C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O
	InChI	InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,19,23,25,28,30,33,38H,4,8,12-13,15H2,1-3H3,(H,34,39)/b10-7+,18-14+/t17-,19+,23-,25-,28-,30+,32+/m0/s1
	InChIKey	PTPJKVDJLHYTML-XANHDBJGSA-N
	Synonyms	isochaetoglobosin D; CHEBI:68697; Q27137118; (1R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,5,6,20-tetrone; (3S,3aR,4S,6S,6aR,7E,10S,11E,17aR)-6-hydroxy-3-(1H-indol-3-ylmethyl)-4,10,12-trimethyl-5-methylene-3,3a,4,5,6,6a,9,10,15,16-decahydro-1H-cyclotrideca[d]isoindole-1,13,14,17(2H)-tetrone
	CAS	NA
	PubChem CID	23259926
	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:	528.6	ALogp:	3.2
HBD:	3	HBA:	5
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	116.0	Aromatic Rings:	5
Heavy Atoms:	39	QED Weighted:	0.298

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.009	MDCK Permeability:	0.00001320
Pgp-inhibitor:	0.885	Pgp-substrate:	0.965
Human Intestinal Absorption (HIA):	0.083	20% Bioavailability (F20%):	0.204
30% Bioavailability (F30%):	0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.191	Plasma Protein Binding (PPB):	91.06%
Volume Distribution (VD):	0.68	Fu:	4.28%

ADMET: Metabolism

CYP1A2-inhibitor:	0.065	CYP1A2-substrate:	0.195
CYP2C19-inhibitor:	0.501	CYP2C19-substrate:	0.348
CYP2C9-inhibitor:	0.521	CYP2C9-substrate:	0.344
CYP2D6-inhibitor:	0.069	CYP2D6-substrate:	0.124
CYP3A4-inhibitor:	0.935	CYP3A4-substrate:	0.246

ADMET: Excretion

Clearance (CL):

6.256

Half-life (T1/2):

0.267

ADMET: Toxicity

hERG Blockers:	0.065	Human Hepatotoxicity (H-HT):	0.819
Drug-inuced Liver Injury (DILI):	0.528	AMES Toxicity:	0.074
Rat Oral Acute Toxicity:	0.908	Maximum Recommended Daily Dose:	0.96
Skin Sensitization:	0.151	Carcinogencity:	0.127
Eye Corrosion:	0.003	Eye Irritation:	0.007
Respiratory Toxicity:	0.98

*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
ENC004447		0.815			D09ZIO		0.259
ENC002681		0.815			D02DMQ		0.257
ENC002441		0.785			D01TSI		0.255
ENC004465		0.779			D0SP3D		0.249
ENC002680		0.779			D09NNH		0.249
ENC002682		0.742			D0V3ZA		0.249
ENC002440		0.701			D0W7WC		0.248
ENC002678		0.688			D05EJG		0.240
ENC003245		0.672			D05MQK		0.239
ENC002953		0.662			D02XIY		0.238

*Note: the compound similarity was calculated by RDKIT.