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	Sphinganine
	Molecular Formula	C18H39NO2
	IUPAC Name*	(2S,3R)-2-aminooctadecane-1,3-diol
	SMILES	CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
	InChI	InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
	InChIKey	OTKJDMGTUTTYMP-ZWKOTPCHSA-N
	Synonyms	Sphinganine; Octadecasphinganine; Dihydrosphingosine; D-erythro-Sphinganine; 764-22-7; C18-Dihydrosphingosine; D-erythro-Dihydrosphingosine; (2S,3R)-2-aminooctadecane-1,3-diol; D-erythro-2-Amino-1,3-octadecanediol; D-erythro-C18-Dihydrosphingosine; Dihydro-C18-sphingosine; D-erythro-1,3-Dihydroxy-2-aminooctadecane; erythro-Sphinganine; SPC 102860; C18-Sphingosine, dihydro-; 1,3-Octadecanediol, 2-amino-, (2S,3R)-; (2S,3R)-2-amino-1,3-octadecanediol; 1,3-Octadecanediol, 2-amino-, D-erythro-; (R-(R,S))-2-Aminooctadecane-1,3-diol; YT0ZSD64HM; 1,3-Octadecanediol, 2-amino-, (R-(R,S))-; CHEMBL448741; D-erythro-Dihydro-D-sphingosine; CHEBI:16566; 2-Amino-1,3-dihydroxyoctadecane; C18-sphinganine; D-erythro-C18-Dihydro-D-sphingosine; 1,3-Octadecanediol, 2-amino-, [R-(R,S)]-; d18:0; Sphinganine (d18:0); 3102-56-5; EINECS 212-116-0; UNII-YT0ZSD64HM; dihydro-D-erythrosphingosine; D-erythro-DHS; DIHYDROSPINGOSINE; Tocris-0749; C18-dihydro-Sphingosine; SPHINGANINE [INCI]; cid_3126; CBiol_002042; SCHEMBL40592; BSPBio_001288; KBioGR_000008; KBioSS_000008; Dihydro-D-erythro-Sphingosine; MLS001066334; (+)-erythro-dihydrosphingosine; BML3-D04; GTPL2453; Dihydrosphingosine (sphinganine); BCBcMAP01_000225; KBio2_000008; KBio2_002576; KBio2_005144; KBio3_000015; KBio3_000016; Bio1_000328; Bio1_000817; Bio1_001306; Bio2_000008; Bio2_000488; D-erythro-Sphinganine, C18 chain; DTXSID501016568; HMS1361A10; HMS1791A10; HMS1989A10; HMS2232G12; HMS3402A10; ZINC8036012; BDBM50244355; LMSP01020001; AKOS037645439; D-erythro-Dihydrosphingosine, >=98%; 2-amino-D-erythro-1,3-Octadecanediol; HY-W019838; IDI1_033758; NCGC00024767-01; NCGC00024767-02; NCGC00024767-03; NCGC00024767-04; AS-60774; SMR000471878; [R-(R,S)]-2-amino-1,3-Octadecanediol; CS-0031629; C00836; SR-01000597679; 1,3-Octadecanediol, 2-amino-, D-erythro- (8CI); Sphinganine (d18:0), D-erythro-sphinganine, powder; SR-01000597679-1; 1,3-Octadecanediol, 2-amino-, (2S,3R)- (9CI); Q27088847; 82E0B6E3-6AE1-425F-A39E-5BED56511028
	CAS	764-22-7
	PubChem CID	91486
	ChEMBL ID	CHEMBL448741

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic nitrogen compound Class: Organonitrogen compounds Subclass: Amines Direct Parent: 1,2-aminoalcohols	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:	301.5	ALogp:	5.8
HBD:	3	HBA:	3
Rotatable Bonds:	16	Lipinski's rule of five:	Rejected
Polar Surface Area:	66.5	Aromatic Rings:	0
Heavy Atoms:	21	QED Weighted:	0.361

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.153	MDCK Permeability:	0.00003040
Pgp-inhibitor:	0.001	Pgp-substrate:	0.969
Human Intestinal Absorption (HIA):	0.097	20% Bioavailability (F20%):	0.606
30% Bioavailability (F30%):	0.928

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.019	Plasma Protein Binding (PPB):	96.79%
Volume Distribution (VD):	0.772	Fu:	2.46%

ADMET: Metabolism

CYP1A2-inhibitor:	0.344	CYP1A2-substrate:	0.23
CYP2C19-inhibitor:	0.248	CYP2C19-substrate:	0.058
CYP2C9-inhibitor:	0.09	CYP2C9-substrate:	0.378
CYP2D6-inhibitor:	0.592	CYP2D6-substrate:	0.489
CYP3A4-inhibitor:	0.261	CYP3A4-substrate:	0.066

ADMET: Excretion

Clearance (CL):

5.351

Half-life (T1/2):

0.189

ADMET: Toxicity

hERG Blockers:	0.298	Human Hepatotoxicity (H-HT):	0.115
Drug-inuced Liver Injury (DILI):	0.043	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.063	Maximum Recommended Daily Dose:	0.015
Skin Sensitization:	0.943	Carcinogencity:	0.057
Eye Corrosion:	0.976	Eye Irritation:	0.936
Respiratory Toxicity:	0.945

*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
ENC000781		0.758			D07ILQ		0.587
ENC001159		0.714			D00AOJ		0.537
ENC000426		0.694			D0Z5SM		0.507
ENC000515		0.692			D0O1PH		0.471
ENC000082		0.688			D00FGR		0.457
ENC000489		0.667			D05ATI		0.432
ENC001528		0.662			D0P1RL		0.383
ENC000488		0.662			D0T9TJ		0.365
ENC000486		0.657			D00STJ		0.352
ENC000666		0.653			D0XN8C		0.311

*Note: the compound similarity was calculated by RDKIT.