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	Thiocladospolide J
	Molecular Formula	C27H42O10S
	IUPAC Name*	[(2R,8S)-8-hydroxy-8-[(2S)-5-oxo-2H-furan-2-yl]octan-2-yl] (2S)-2-hydroxy-3-[[(3S,6S,12R)-6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
	SMILES	C[C@@H]1CCCCC[C@@H](C(=O)C[C@@H](C(=O)O1)SC[C@H](C(=O)O[C@H](C)CCCCC[C@@H]([C@@H]2C=CC(=O)O2)O)O)O
	InChI	InChI=1S/C27H42O10S/c1-17(9-6-4-8-12-20(29)23-13-14-25(32)37-23)35-26(33)22(31)16-38-24-15-21(30)19(28)11-7-3-5-10-18(2)36-27(24)34/h13-14,17-20,22-24,28-29,31H,3-12,15-16H2,1-2H3/t17-,18-,19+,20+,22-,23+,24+/m1/s1
	InChIKey	KPILJRSNGLXCKI-VJDUZYELSA-N
	Synonyms	Thiocladospolide J
	CAS	NA
	PubChem CID	156582699
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Macrolides and analogues Subclass: No Rank at Level Subclass Direct Parent: Macrolides and analogues	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:	558.7	ALogp:	3.2
HBD:	3	HBA:	11
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	182.0	Aromatic Rings:	2
Heavy Atoms:	38	QED Weighted:	0.184

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.386	MDCK Permeability:	0.00000889
Pgp-inhibitor:	0.317	Pgp-substrate:	0.995
Human Intestinal Absorption (HIA):	0.079	20% Bioavailability (F20%):	0.961
30% Bioavailability (F30%):	0.918

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.109	Plasma Protein Binding (PPB):	93.36%
Volume Distribution (VD):	1.045	Fu:	4.84%

ADMET: Metabolism

CYP1A2-inhibitor:	0.029	CYP1A2-substrate:	0.198
CYP2C19-inhibitor:	0.042	CYP2C19-substrate:	0.107
CYP2C9-inhibitor:	0.501	CYP2C9-substrate:	0.984
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.129
CYP3A4-inhibitor:	0.102	CYP3A4-substrate:	0.095

ADMET: Excretion

Clearance (CL):

6.05

Half-life (T1/2):

0.927

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.418
Drug-inuced Liver Injury (DILI):	0.775	AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.888	Maximum Recommended Daily Dose:	0.953
Skin Sensitization:	0.182	Carcinogencity:	0.847
Eye Corrosion:	0.003	Eye Irritation:	0.018
Respiratory Toxicity:	0.125

*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
ENC004421		0.699			D0X8KY		0.244
ENC004419		0.532			D01WUA		0.235
ENC002048		0.453			D02RQU		0.232
ENC003570		0.424			D0K7HU		0.230
ENC004420		0.398			D0ZI4H		0.219
ENC002163		0.380			D0N3NO		0.218
ENC004418		0.371			D06WTZ		0.217
ENC002063		0.361			D0I4DQ		0.217
ENC004295		0.336			D0V0IX		0.215
ENC004121		0.333			D0M5OC		0.215

*Note: the compound similarity was calculated by RDKIT.