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	armochaetoglobosin I
	Molecular Formula	C32H40N2O4
	IUPAC Name*	5,6-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11,14-triene-2,20-dione
	SMILES	CC1=CC2C=CCC(C)C=C(C)C(O)C(O)CCC(=O)C23C(=O)NC(Cc2c[nH]c4ccccc24)C3C1C
	InChI	InChI=1S/C32H40N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26-27,29-30,33,35,37H,8,12-13,16H2,1-4H3,(H,34,38)/b9-7+,20-14+/t18-,21+,23-,26-,27-,29-,30+,32+/m0/s1
	InChIKey	PIJSZACUNSKNMK-RUKWKZBOSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

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:	516.68	ALogp:	4.6
HBD:	4	HBA:	4
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	102.4	Aromatic Rings:	5
Heavy Atoms:	38	QED Weighted:	0.33

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.923	MDCK Permeability:	0.00000497
Pgp-inhibitor:	0.601	Pgp-substrate:	0.907
Human Intestinal Absorption (HIA):	0.065	20% Bioavailability (F20%):	0.038
30% Bioavailability (F30%):	0.044

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.879	Plasma Protein Binding (PPB):	95.02%
Volume Distribution (VD):	1.311	Fu:	3.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.041	CYP1A2-substrate:	0.716
CYP2C19-inhibitor:	0.742	CYP2C19-substrate:	0.697
CYP2C9-inhibitor:	0.476	CYP2C9-substrate:	0.942
CYP2D6-inhibitor:	0.405	CYP2D6-substrate:	0.855
CYP3A4-inhibitor:	0.944	CYP3A4-substrate:	0.692

ADMET: Excretion

Clearance (CL):

11.642

Half-life (T1/2):

0.072

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.388
Drug-inuced Liver Injury (DILI):	0.129	AMES Toxicity:	0.017
Rat Oral Acute Toxicity:	0.84	Maximum Recommended Daily Dose:	0.781
Skin Sensitization:	0.024	Carcinogencity:	0.031
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.947

*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
ENC003245		0.812			D02DMQ		0.278
ENC002679		0.797			D0V3ZA		0.258
ENC002682		0.783			D01TSI		0.258
ENC002151		0.750			D09NNH		0.258
ENC003856		0.750			D0SP3D		0.258
ENC004447		0.685			D0W7WC		0.252
ENC002681		0.685			D05EJG		0.244
ENC002680		0.654			D00YLW		0.239
ENC002953		0.646			D0K0KH		0.237
ENC002440		0.634			D0BV3J		0.235

*Note: the compound similarity was calculated by RDKIT.