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	Chaetocin, 2-de(hydroxymethyl)-19'-deoxy-2-ethyl-6,6'-dihydroxy-, (6S,6'S,7S,7'S)-
	Molecular Formula	C31H30N6O6S4
	IUPAC Name*	(1S,2S,3R,11R)-3-[(1S,2S,3S,11S,14S)-14-ethyl-2-hydroxy-18-methyl-13,17-dioxo-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-trien-3-yl]-2-hydroxy-14,18-dimethyl-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	CC[C@]12C(=O)N3[C@H]4[C@]([C@@H]([C@@]3(C(=O)N1C)SS2)O)(C5=CC=CC=C5N4)[C@@]67[C@@H]([C@]89C(=O)N(C(C(=O)N8[C@H]6NC1=CC=CC=C71)(SS9)C)C)O
	InChI	InChI=1S/C31H30N6O6S4/c1-5-27-23(41)37-21-29(15-11-7-9-13-17(15)33-21,19(39)31(37,47-45-27)25(43)35(27)4)28-14-10-6-8-12-16(14)32-20(28)36-22(40)26(2)34(3)24(42)30(36,18(28)38)46-44-26/h6-13,18-21,32-33,38-39H,5H2,1-4H3/t18-,19-,20+,21-,26?,27-,28-,29+,30-,31-/m0/s1
	InChIKey	BNGCIRYZSMUYSN-AVSUBWOXSA-N
	Synonyms	Sch 52901; Chaetocin, 2-de(hydroxymethyl)-19'-deoxy-2-ethyl-6,6'-dihydroxy-, (6S,6'S,7S,7'S)-; 174285-72-4
	CAS	174285-72-4
	PubChem CID	132472059
	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:	1.5
HBD:	4	HBA:	12
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	247.0	Aromatic Rings:	12
Heavy Atoms:	47	QED Weighted:	0.34

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.662	MDCK Permeability:	0.00001780
Pgp-inhibitor:	0.972	Pgp-substrate:	0.044
Human Intestinal Absorption (HIA):	0.405	20% Bioavailability (F20%):	0.981
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.144	Plasma Protein Binding (PPB):	83.94%
Volume Distribution (VD):	1.002	Fu:	7.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.121
CYP2C19-inhibitor:	0.955	CYP2C19-substrate:	0.949
CYP2C9-inhibitor:	0.978	CYP2C9-substrate:	0.101
CYP2D6-inhibitor:	0.197	CYP2D6-substrate:	0.07
CYP3A4-inhibitor:	0.959	CYP3A4-substrate:	0.987

ADMET: Excretion

Clearance (CL):

7.332

Half-life (T1/2):

0.023

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.143
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.928	Maximum Recommended Daily Dose:	0.873
Skin Sensitization:	0.927	Carcinogencity:	0.541
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0.554

*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
ENC003176		0.891			D0SP3D		0.239
ENC004849		0.880			D01TSI		0.239
ENC003381		0.859			D0V3ZA		0.233
ENC003588		0.840			D0E0RY		0.229
ENC003490		0.758			D09NNH		0.227
ENC001500		0.584			D0V9WF		0.222
ENC004848		0.576			D0W7RJ		0.222
ENC003992		0.520			D0J5YC		0.218
ENC003455		0.453			D04RLY		0.218
ENC002358		0.437			D08UMH		0.216

*Note: the compound similarity was calculated by RDKIT.