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	Cerebroside C
	Molecular Formula	C43H79NO9
	IUPAC Name*	(E,2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadec-3-enamide
	SMILES	CCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\C)/CCCCCCCCC)O)O
	InChI	InChI=1S/C43H79NO9/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-26-31-37(47)42(51)44-35(33-52-43-41(50)40(49)39(48)38(32-45)53-43)36(46)30-27-23-25-29-34(3)28-24-21-19-11-9-7-5-2/h26-27,29-31,35-41,43,45-50H,4-25,28,32-33H2,1-3H3,(H,44,51)/b30-27+,31-26+,34-29+/t35-,36+,37+,38+,39+,40-,41+,43+/m0/s1
	InChIKey	QSPMXWIFLDIBGD-DDSPGNMTSA-N
	Synonyms	Cerebroside C; 98677-33-9; (R,E)-2-hydroxy-N-((2S,3R,4E,8E)-3-hydroxy-9-methyl-1-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)octadeca-4,8-dien-2-yl)octadec-3-enamide; HY-N8396; CS-0143940; (E,2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadec-3-enamide; (R)-N-[(1S,2R,3E,7E)-1-[(beta-D-Glucopyranosyloxy)methyl]-2-hydroxy-8-methyl-3,7-heptadecadienyl]-2-hydroxy-3-octadecenamide; [(2S,3R,4E,8E)-3-Hydroxy-2-[[(2R,3E)-2-hydroxy-1-oxo-3-octadecenyl]amino]-9-methyl-4,8-octadecadienyl]beta-D-glucopyranoside
	CAS	NA
	PubChem CID	11767849
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Sphingolipids Subclass: Glycosphingolipids Direct Parent: Glycosyl-N-acylsphingosin	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:	754.1	ALogp:	11.0
HBD:	7	HBA:	9
Rotatable Bonds:	33	Lipinski's rule of five:	Rejected
Polar Surface Area:	169.0	Aromatic Rings:	1
Heavy Atoms:	53	QED Weighted:	0.027

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.421	MDCK Permeability:	0.00000679
Pgp-inhibitor:	0.052	Pgp-substrate:	0.243
Human Intestinal Absorption (HIA):	0.897	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	Plasma Protein Binding (PPB):	96.11%
Volume Distribution (VD):	1.003	Fu:	1.44%

ADMET: Metabolism

CYP1A2-inhibitor:	0.02	CYP1A2-substrate:	0.101
CYP2C19-inhibitor:	0.246	CYP2C19-substrate:	0.041
CYP2C9-inhibitor:	0.111	CYP2C9-substrate:	0.991
CYP2D6-inhibitor:	0.023	CYP2D6-substrate:	0.017
CYP3A4-inhibitor:	0.181	CYP3A4-substrate:	0.006

ADMET: Excretion

Clearance (CL):

2.396

Half-life (T1/2):

0.192

ADMET: Toxicity

hERG Blockers:	0.407	Human Hepatotoxicity (H-HT):	0.179
Drug-inuced Liver Injury (DILI):	0.016	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.033
Skin Sensitization:	0.965	Carcinogencity:	0.008
Eye Corrosion:	0.003	Eye Irritation:	0.021
Respiratory Toxicity:	0.169

*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
ENC005817		1.000			D00STJ		0.445
ENC002909		1.000			D06KDP		0.382
ENC003750		0.851			D00AOJ		0.367
ENC003604		0.763			D01NTX		0.352
ENC005011		0.763			D0Z1QC		0.352
ENC005852		0.491			D0O1PH		0.327
ENC002672		0.468			D07ILQ		0.323
ENC001943		0.461			D0T9TJ		0.314
ENC001674		0.452			D00FGR		0.287
ENC00491113		0.435			D03JSJ		0.276

*Note: the compound similarity was calculated by RDKIT.