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	Chetomin
	Molecular Formula	C31H30N6O6S4
	IUPAC Name*	(1R,3R,11S,14R)-14-(hydroxymethyl)-3-[3-[[(1R,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl]indol-1-yl]-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
	SMILES	CN1C(=O)[C@@]2(N(C(=O)[C@]1(SS2)CC3=CN(C4=CC=CC=C43)[C@@]56C[C@@]78C(=O)N([C@@](C(=O)N7[C@@H]5NC9=CC=CC=C69)(SS8)CO)C)C)CO
	InChI	InChI=1S/C31H30N6O6S4/c1-33-25(42)30(15-38)34(2)23(40)28(33,44-46-30)12-17-13-36(21-11-7-4-8-18(17)21)27-14-29-24(41)35(3)31(16-39,47-45-29)26(43)37(29)22(27)32-20-10-6-5-9-19(20)27/h4-11,13,22,32,38-39H,12,14-16H2,1-3H3/t22-,27+,28+,29+,30+,31+/m0/s1
	InChIKey	ZRZWBWPDBOVIGQ-KHMLTABWSA-N
	Synonyms	Chetomin; 1403-36-7
	CAS	1403-36-7
	PubChem CID	133126865
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Indoles and derivatives Subclass: Pyrroloindoles Direct Parent: Pyrroloindoles	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:	710.9	ALogp:	1.9
HBD:	3	HBA:	11
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	240.0	Aromatic Rings:	11
Heavy Atoms:	47	QED Weighted:	0.337

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.451	MDCK Permeability:	0.00002280
Pgp-inhibitor:	0.96	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.937	20% Bioavailability (F20%):	0.979
30% Bioavailability (F30%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.065	Plasma Protein Binding (PPB):	89.65%
Volume Distribution (VD):	0.826	Fu:	4.29%

ADMET: Metabolism

CYP1A2-inhibitor:	0.031	CYP1A2-substrate:	0.206
CYP2C19-inhibitor:	0.973	CYP2C19-substrate:	0.971
CYP2C9-inhibitor:	0.983	CYP2C9-substrate:	0.223
CYP2D6-inhibitor:	0.077	CYP2D6-substrate:	0.059
CYP3A4-inhibitor:	0.975	CYP3A4-substrate:	0.992

ADMET: Excretion

Clearance (CL):

8.788

Half-life (T1/2):

0.305

ADMET: Toxicity

hERG Blockers:	0.001	Human Hepatotoxicity (H-HT):	0.264
Drug-inuced Liver Injury (DILI):	0.996	AMES Toxicity:	0.043
Rat Oral Acute Toxicity:	0.934	Maximum Recommended Daily Dose:	0.366
Skin Sensitization:	0.883	Carcinogencity:	0.838
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.001

*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
ENC003978		0.807			D0V9WF		0.268
ENC002642		0.763			D02TJS		0.230
ENC002348		0.581			D0SP3D		0.227
ENC004867		0.581			D01TSI		0.226
ENC001500		0.471			D0J5YC		0.224
ENC004848		0.466			D07VHR		0.222
ENC003382		0.453			D09NNH		0.221
ENC004849		0.441			D0V3ZA		0.220
ENC003530		0.435			D07NVU		0.219
ENC003176		0.421			D0E3OF		0.216

*Note: the compound similarity was calculated by RDKIT.