NPs Basic Information

Name
Sphingosine
Molecular Formula C18H37NO2
IUPAC Name*
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
InChI
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
InChIKey
WWUZIQQURGPMPG-KRWOKUGFSA-N
Synonyms
sphingosine; D-erythro-Sphingosine; 123-78-4; 4-Sphingenine; D-Sphingosine; Sphing-4-enine; Sphingenine; 4-trans-Sphingenine; (4E)-Sphingenine; (2S,3R,4E)-2-Amino-4-octadecene-1,3-diol; trans-D-erythro-2-Amino-4-octadecene-1,3-diol; D-erythro-Sphingosine (synthetic); trans-4-Sphingenine; dl-Erythro-sphingosine; Erythro-dl-sphingosine; Sphingoid; (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol; c18-erythro-sphingenine; (2S,3R)-Sphingosine; (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol; 4-octadecene-1,3-diol, 2-amino-, (2S,3R,4E)-; C18-Sphingosine; D-erythro-C18-Sphingosine; (-)-D-erythro-Sphingosine; (-)-Sphingosine; (E)-2-Amino-4-octadecan-1,3-diol; CCRIS 6899; erythro-4-Sphingenine; (2S,3R)-2-aminooctadec-4-ene-1,3-diol; (2S,3R,E)-2-aminooctadec-4-ene-1,3-diol; 2S-Amino-4E-octadecene-1,3R-diol; NGZ37HRE42; 0Y6SVQ612Q; 4-Octadecene-1,3-diol, 2-amino-, (R-(R*,S*-(E)))-; CHEBI:16393; 4-Octadecene-1,3-diol, 2-amino-, (E)-dl-erythro-; 4-Octadecene-1,3-diol, 2-amino-, (R*,S*-(E))-; 4-Octadecene-1,3-diol, 2-amino-, (2R,3S,4E)-rel-; 2-Aminooctadec-4-ene-1,3-diol; (2S,3R)-2-Amino-4-octadecene-1,3-diol; MLS-0412588.0001; sphingosin; (4E)-sphing-4-enine; Erythrosphingosine; SMR000857107; erythro-C18-Sphingosine; C18H37NO2; 2733-29-1; CHEMBL67166; MFCD00036751; UNII-NGZ37HRE42; 4-Octadecene-1,3-diol, 2-amino-, [R-[R*,S*-(E)]]-; UNII-0Y6SVQ612Q; DErySphingosine; C18 sphingosine; D-erythrosphingosine; EINECS 204-651-3; Sphingosine d18:1; D-Erythro-spinghosine; (E)-D-erythro-4-octadecene-1,3-diol; D-Sphingosine, synthetic; Sphingosine, C18 chain; BiomolKI_000034; SPHINGOSINE [MI]; BiomolKI2_000042; bmse000850; (2S,3R,E)-2-Amino-4-octadecene-1,3-diol; Sphingosine with C18 chain; Lopac0_001049; SCHEMBL19398; BSPBio_001526; MLS001332469; MLS001332470; MLS002172450; d18:1 D-erythro-sphingosine; BMK1-D10; BML3-C09; GTPL2452; SCHEMBL1471985; BDBM83205; CHEBI:26743; cid_5280335; DTXSID90861763; 4-Octadecene-1,3-diol, 2-amino-, (R*,S*-(E))-(+)-; HMS1361M08; HMS1791M08; HMS1989M08; HMS2232M04; HMS3402M08; HMS3650M05; D-(+)-erytho-4-trans-Sphingenine; DL-ERYTHRO-SPHINGOSINE [MI]; EX-A1428; ZINC8195650; EI-155; HB0239; LMSP01010001; s2210; D-Sphingosine, >=98.0% (TLC); AKOS024458590; CCG-100638; DB03203; ERYTHRO-SPHINGOSINE, (+/-)-; IDI1_033996; NCGC00024697-02; NCGC00024697-03; NCGC00024697-04; NCGC00024697-05; NCGC00024697-06; NCGC00024697-07; AC-28329; AS-66175; HY-101047; CS-0020759; S0874; (E,2S,3R)-2-amino-4-octadecene-1,3-diol; (E,2S,3R)-2-azanyloctadec-4-ene-1,3-diol; C00319; F20671; Q46298; D-Sphingosine, from bovine brain, ~99% (TLC); A901185; SR-01000597656; (2S,3R)-(E)-2-amino-1,3-dihydroxy-4-octadecene; (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-ene-1-ol; J-004983; Sphingosine (d18:1), D-erythro-sphingosine, powder; SR-01000597656-1; [R-[R*,S*-(E)]]-2-amino-4-Octadecene-1,3-diol; E66DE871-3B37-406A-891B-A804BDC7ABF9; 4-Octadecene-1,3-diol, 2-amino-, (2S,3R,4E)- (9CI); 4-OCTADECENE-1,3-DIOL, 2-AMINO-, (E)-D-ERYTHRO-; 4-Octadecene-1,3-diol, 2-amino-, (E)-D-erythro- (8CI); 4-Octadecene-1,3-diol, 2-amino-, (R-(R*,S*-(E))); D-(+)-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene; 4-OCTADECENE-1,3-DIOL, 2-AMINO-, (R*,S*-(E))-(+/-)-; Brain Sphingosine, D-erythro-Sphingosine (Brain, Porcine), powder; 89164-20-5; SQS
CAS 123-78-4
PubChem CID 5280335
ChEMBL ID CHEMBL67166
*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: 299.5 ALogp: 5.3
HBD: 3 HBA: 3
Rotatable Bonds: 15 Lipinski's rule of five: Accepted
Polar Surface Area: 66.5 Aromatic Rings: 0
Heavy Atoms: 21 QED Weighted: 0.306

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.251 MDCK Permeability: 0.00004400
Pgp-inhibitor: 0.004 Pgp-substrate: 0.773
Human Intestinal Absorption (HIA): 0.314 20% Bioavailability (F20%): 0.954
30% Bioavailability (F30%): 0.902

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.167 Plasma Protein Binding (PPB): 98.30%
Volume Distribution (VD): 1.04 Fu: 2.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.317 CYP1A2-substrate: 0.254
CYP2C19-inhibitor: 0.249 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.103 CYP2C9-substrate: 0.739
CYP2D6-inhibitor: 0.483 CYP2D6-substrate: 0.687
CYP3A4-inhibitor: 0.356 CYP3A4-substrate: 0.077

ADMET: Excretion

Clearance (CL): 3.769 Half-life (T1/2): 0.273

ADMET: Toxicity

hERG Blockers: 0.054 Human Hepatotoxicity (H-HT): 0.358
Drug-inuced Liver Injury (DILI): 0.02 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.458 Maximum Recommended Daily Dose: 0.536
Skin Sensitization: 0.928 Carcinogencity: 0.034
Eye Corrosion: 0.232 Eye Irritation: 0.611
Respiratory Toxicity: 0.943
*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
ENC000789 0.662 D0O1PH 0.543
ENC001613 0.595 D07ILQ 0.469
ENC000607 0.594 D0Z5SM 0.468
ENC000573 0.594 D05ATI 0.432
ENC000425 0.591 D00AOJ 0.432
ENC001685 0.591 D00FGR 0.367
ENC001590 0.589 D0O1TC 0.356
ENC001691 0.586 D0P1RL 0.354
ENC000515 0.571 D0OR6A 0.321
ENC004449 0.568 D0T9TJ 0.319
*Note: the compound similarity was calculated by RDKIT.