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	chaetocochin A
	Molecular Formula	C36H42N6O6S4
	IUPAC Name*	(1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexazaoctacyclo[16.8.6.211,14.12,9.01,19.03,8.020,25.027,32]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone
	SMILES	CN1C(=O)[C@]2(COCN3[C@H]4[C@](C[C@]5(N4C(=O)[C@](N(C5=O)C)(CO)SC)SC)(C6=CC=CC=C63)N7C=C(C[C@@]1(C(=O)N2C)SC)C8=CC=CC=C87)SC
	InChI	InChI=1S/C36H42N6O6S4/c1-37-30(46)36(52-7)20-48-21-40-26-15-11-9-13-24(26)32(18-34(50-5)29(45)38(2)35(19-43,51-6)31(47)42(34)27(32)40)41-17-22(23-12-8-10-14-25(23)41)16-33(37,49-4)28(44)39(36)3/h8-15,17,27,43H,16,18-21H2,1-7H3/t27-,32+,33+,34+,35+,36+/m1/s1
	InChIKey	DOTYKRRRMXXIPL-ISYIGULMSA-N
	Synonyms	chaetocochin A; CHEMBL454044; (1S,11S,14S,19R,22S,25S)-22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexazaoctacyclo[16.8.6.211,14.12,9.01,19.03,8.020,25.027,32]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone
	CAS	NA
	PubChem CID	16086610
	ChEMBL ID	CHEMBL454044

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolactams Subclass: No Rank at Level Subclass Direct Parent: Macrolactams	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:	783.0	ALogp:	3.6
HBD:	1	HBA:	11
Rotatable Bonds:	5	Lipinski's rule of five:	Rejected
Polar Surface Area:	220.0	Aromatic Rings:	9
Heavy Atoms:	52	QED Weighted:	0.408

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.451	MDCK Permeability:	0.00001360
Pgp-inhibitor:	0.99	Pgp-substrate:	0.779
Human Intestinal Absorption (HIA):	0.783	20% Bioavailability (F20%):	0.586
30% Bioavailability (F30%):	0.91

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.373	Plasma Protein Binding (PPB):	95.22%
Volume Distribution (VD):	1.661	Fu:	2.65%

ADMET: Metabolism

CYP1A2-inhibitor:	0.014	CYP1A2-substrate:	0.58
CYP2C19-inhibitor:	0.953	CYP2C19-substrate:	0.979
CYP2C9-inhibitor:	0.962	CYP2C9-substrate:	0.111
CYP2D6-inhibitor:	0.004	CYP2D6-substrate:	0.017
CYP3A4-inhibitor:	0.967	CYP3A4-substrate:	0.994

ADMET: Excretion

Clearance (CL):

9.151

Half-life (T1/2):

0.004

ADMET: Toxicity

hERG Blockers:	0	Human Hepatotoxicity (H-HT):	0.803
Drug-inuced Liver Injury (DILI):	0.996	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.802	Maximum Recommended Daily Dose:	0.021
Skin Sensitization:	0.909	Carcinogencity:	0.654
Eye Corrosion:	0.003	Eye Irritation:	0.004
Respiratory Toxicity:	0

*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
ENC002348		0.605			D0V9WF		0.251
ENC004867		0.605			D01TSI		0.242
ENC002642		0.497			D0SP3D		0.237
ENC003978		0.444			D09NNH		0.236
ENC003455		0.408			D0V3ZA		0.236
ENC001500		0.314			D0R6RO		0.223
ENC004848		0.313			D02TJS		0.215
ENC005510		0.304			D07NVU		0.213
ENC003382		0.297			D01HTL		0.211
ENC003176		0.295			D02NEH		0.211

*Note: the compound similarity was calculated by RDKIT.