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-6,6'-dihydroxy-2-(1-hydroxyethyl)-, (6S,6'S,7S,7'S)-
	Molecular Formula	C31H30N6O7S4
	IUPAC Name*	(1S,2S,3R,11R)-2-hydroxy-3-[(1S,2S,3S,11S,14S)-2-hydroxy-14-(1-hydroxyethyl)-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]-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)O
	InChI	InChI=1S/C31H30N6O7S4/c1-13(38)29-25(44)37-21-28(15-10-6-8-12-17(15)33-21,19(40)31(37,48-46-29)24(43)35(29)4)27-14-9-5-7-11-16(14)32-20(27)36-22(41)26(2)34(3)23(42)30(36,18(27)39)47-45-26/h5-13,18-21,32-33,38-40H,1-4H3/t13?,18-,19-,20+,21-,26?,27-,28+,29-,30-,31-/m0/s1
	InChIKey	PRYIVLXRWBBBJH-SVONFVJMSA-N
	Synonyms	Sch 52900; 174285-71-3; Chaetocin, 2-de(hydroxymethyl)-19'-deoxy-6,6'-dihydroxy-2-(1-hydroxyethyl)-, (6S,6'S,7S,7'S)-
	CAS	174285-71-3
	PubChem CID	132472058
	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:	726.9	ALogp:	1.0
HBD:	5	HBA:	13
Rotatable Bonds:	2	Lipinski's rule of five:	Rejected
Polar Surface Area:	267.0	Aromatic Rings:	12
Heavy Atoms:	48	QED Weighted:	0.28

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.877	MDCK Permeability:	0.00001070
Pgp-inhibitor:	0.877	Pgp-substrate:	0.213
Human Intestinal Absorption (HIA):	0.553	20% Bioavailability (F20%):	0.986
30% Bioavailability (F30%):	0.996

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.143	Plasma Protein Binding (PPB):	79.11%
Volume Distribution (VD):	0.921	Fu:	10.99%

ADMET: Metabolism

CYP1A2-inhibitor:	0.014	CYP1A2-substrate:	0.097
CYP2C19-inhibitor:	0.936	CYP2C19-substrate:	0.941
CYP2C9-inhibitor:	0.974	CYP2C9-substrate:	0.117
CYP2D6-inhibitor:	0.05	CYP2D6-substrate:	0.075
CYP3A4-inhibitor:	0.945	CYP3A4-substrate:	0.986

ADMET: Excretion

Clearance (CL):

5.762

Half-life (T1/2):

0.024

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.083
Drug-inuced Liver Injury (DILI):	0.987	AMES Toxicity:	0.012
Rat Oral Acute Toxicity:	0.915	Maximum Recommended Daily Dose:	0.78
Skin Sensitization:	0.918	Carcinogencity:	0.486
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.429

*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
ENC004849		0.894			D0SP3D		0.231
ENC003490		0.882			D09NNH		0.231
ENC003176		0.878			D01TSI		0.231
ENC003382		0.859			D0V3ZA		0.225
ENC003588		0.829			D0W7RJ		0.219
ENC004848		0.669			D0E0RY		0.219
ENC001500		0.577			D0V9WF		0.213
ENC002358		0.527			D0J5YC		0.208
ENC003992		0.428			D0O5WP		0.208
ENC003530		0.414			D0K4CQ		0.207

*Note: the compound similarity was calculated by RDKIT.