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Name |
Sphingosine
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Molecular Formula | C18H37NO2 | |
IUPAC Name* |
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol
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SMILES |
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
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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
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InChIKey |
WWUZIQQURGPMPG-KRWOKUGFSA-N
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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
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CAS | 123-78-4 | |
PubChem CID | 5280335 | |
ChEMBL ID | CHEMBL67166 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.167 | Plasma Protein Binding (PPB): | 98.30% |
Volume Distribution (VD): | 1.04 | Fu: | 2.01% |
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 |
Clearance (CL): | 3.769 | Half-life (T1/2): | 0.273 |
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 |
Similar NPs | Similar Drugs | ||||||
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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 |