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 A
	Molecular Formula	C32H38N2O5
	IUPAC Name*	6,20-dihydroxy-18-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-19-azatetracyclo[11.8.0.01,16.014,16]henicosa-3,7,11-triene-2,5-dione
	SMILES	CC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(O)C23C(=O)C=CC(=O)C1O
	InChI	InChI=1S/C32H38N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-30,33-34,37-38H,8,15H2,1-4H3/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,30?,31+,32+/m0/s1
	InChIKey	FPPLQZPYAUIPGI-UECQRVHPSA-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: Indoles and derivatives Subclass: Indoles Direct Parent: 3-alkylindoles	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:	530.67	ALogp:	3.6
HBD:	4	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	114.9	Aromatic Rings:	6
Heavy Atoms:	39	QED Weighted:	0.339

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.986	MDCK Permeability:	0.00001690
Pgp-inhibitor:	0.981	Pgp-substrate:	0.265
Human Intestinal Absorption (HIA):	0.049	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.023

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.961	Plasma Protein Binding (PPB):	92.51%
Volume Distribution (VD):	1.305	Fu:	5.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.042	CYP1A2-substrate:	0.459
CYP2C19-inhibitor:	0.432	CYP2C19-substrate:	0.384
CYP2C9-inhibitor:	0.194	CYP2C9-substrate:	0.142
CYP2D6-inhibitor:	0.63	CYP2D6-substrate:	0.85
CYP3A4-inhibitor:	0.927	CYP3A4-substrate:	0.583

ADMET: Excretion

Clearance (CL):

8.698

Half-life (T1/2):

0.09

ADMET: Toxicity

hERG Blockers:	0.177	Human Hepatotoxicity (H-HT):	0.481
Drug-inuced Liver Injury (DILI):	0.128	AMES Toxicity:	0.124
Rat Oral Acute Toxicity:	0.481	Maximum Recommended Daily Dose:	0.923
Skin Sensitization:	0.051	Carcinogencity:	0.109
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.959

*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		0.787			D01TSI		0.254
ENC002120		0.698			D0SP3D		0.247
ENC002440		0.656			D0V3ZA		0.247
ENC003586		0.652			D02DMQ		0.247
ENC003226		0.632			D09NNH		0.241
ENC004470		0.603			D0W7WC		0.238
ENC002646		0.574			D0BV3J		0.238
ENC002953		0.572			D05EJG		0.238
ENC004465		0.568			D00YLW		0.218
ENC002679		0.558			D0R5OS		0.217

*Note: the compound similarity was calculated by RDKIT.