PlantaeDB Logo
Login Sign-up

2-hydroxy-N-[3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]octadec-3-enamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 3394e44c-7496-427d-9d1b-e397a918dc71
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines
IUPAC Name 2-hydroxy-N-[3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]octadec-3-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H77NO9/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/h24,26-31,35-41,43,45-50H,4-23,25,32-33H2,1-3H3,(H,44,51)
InChI Key FWPRXLLJDAFCIU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C43H77NO9
Molecular Weight 752.10 g/mol
Exact Mass 751.55983303 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 10.60
Atomic LogP (AlogP) 6.86
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 32

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-hydroxy-N-[3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]octadec-3-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5572 55.72%
Caco-2 - 0.8654 86.54%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7659 76.59%
OATP2B1 inhibitior - 0.5715 57.15%
OATP1B1 inhibitior + 0.8238 82.38%
OATP1B3 inhibitior + 0.9194 91.94%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9300 93.00%
P-glycoprotein inhibitior + 0.6946 69.46%
P-glycoprotein substrate - 0.5632 56.32%
CYP3A4 substrate + 0.6692 66.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.6461 64.61%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8474 84.74%
CYP2D6 inhibition - 0.8473 84.73%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8504 85.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6660 66.60%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.7465 74.65%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6836 68.36%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7092 70.92%
skin sensitisation - 0.8664 86.64%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6791 67.91%
Estrogen receptor binding + 0.7907 79.07%
Androgen receptor binding - 0.5370 53.70%
Thyroid receptor binding - 0.5630 56.30%
Glucocorticoid receptor binding + 0.5857 58.57%
Aromatase binding + 0.5497 54.97%
PPAR gamma + 0.6784 67.84%
Honey bee toxicity - 0.8021 80.21%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5271 52.71%
Fish aquatic toxicity + 0.6688 66.88%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.63% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.20% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.06% 92.86%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.00% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.41% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.42% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 92.16% 94.73%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.95% 85.94%
CHEMBL5255 O00206 Toll-like receptor 4 91.51% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.84% 94.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.53% 89.34%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.27% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.33% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.94% 96.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.83% 91.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.57% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.77% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.58% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.84% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 85.90% 90.17%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.56% 92.32%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.14% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.70% 95.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.41% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.68% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.62% 91.19%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.19% 92.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 82.84% 91.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.32% 96.90%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.95% 92.78%
CHEMBL2514 O95665 Neurotensin receptor 2 80.39% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.29% 95.83%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.20% 95.71%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 75107751
LOTUS LTS0223840
wikiData Q104166853