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2-hydroxy-N-[3-hydroxy-9-methylidene-8-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-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

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Internal ID 2ff2c349-ad47-49d8-9882-321751424bee
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines
IUPAC Name 2-hydroxy-N-[3-hydroxy-9-methylidene-8-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadec-3-enamide
SMILES (Canonical) CCCCCCCCCCCCCCC=CC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC(=O)C(=C)CCCCCCCCC)O)O
SMILES (Isomeric) CCCCCCCCCCCCCCC=CC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC(=O)C(=C)CCCCCCCCC)O)O
InChI InChI=1S/C43H77NO10/c1-4-6-8-10-12-13-14-15-16-17-18-20-22-24-30-37(48)42(52)44-34(32-53-43-41(51)40(50)39(49)38(31-45)54-43)36(47)29-26-25-28-35(46)33(3)27-23-21-19-11-9-7-5-2/h24,26,29-30,34,36-41,43,45,47-51H,3-23,25,27-28,31-32H2,1-2H3,(H,44,52)
InChI Key MFDPZDJWPLVIDT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H77NO10
Molecular Weight 768.10 g/mol
Exact Mass 767.55474765 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 6.26
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 34

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-hydroxy-N-[3-hydroxy-9-methylidene-8-oxo-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadec-3-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5149 51.49%
Caco-2 - 0.8716 87.16%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7770 77.70%
OATP2B1 inhibitior - 0.5686 56.86%
OATP1B1 inhibitior + 0.8154 81.54%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8864 88.64%
P-glycoprotein inhibitior + 0.6978 69.78%
P-glycoprotein substrate - 0.5720 57.20%
CYP3A4 substrate + 0.6550 65.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.5711 57.11%
CYP2C9 inhibition - 0.8814 88.14%
CYP2C19 inhibition - 0.8276 82.76%
CYP2D6 inhibition - 0.8584 85.84%
CYP1A2 inhibition - 0.8636 86.36%
CYP2C8 inhibition + 0.4798 47.98%
CYP inhibitory promiscuity - 0.9051 90.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6704 67.04%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9090 90.90%
Skin irritation - 0.7447 74.47%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4104 41.04%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.8070 80.70%
skin sensitisation - 0.8656 86.56%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6683 66.83%
Acute Oral Toxicity (c) III 0.6797 67.97%
Estrogen receptor binding + 0.7763 77.63%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5678 56.78%
Glucocorticoid receptor binding - 0.4734 47.34%
Aromatase binding + 0.6185 61.85%
PPAR gamma + 0.6447 64.47%
Honey bee toxicity - 0.8237 82.37%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5334 53.34%
Fish aquatic toxicity + 0.8620 86.20%

Targets

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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 99.22% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.01% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.32% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 96.63% 85.94%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 96.43% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.72% 97.29%
CHEMBL5255 O00206 Toll-like receptor 4 93.70% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.75% 91.24%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.74% 92.08%
CHEMBL3401 O75469 Pregnane X receptor 91.10% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.44% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.03% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.99% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.62% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.45% 91.81%
CHEMBL230 P35354 Cyclooxygenase-2 87.77% 89.63%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.58% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.72% 95.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.42% 82.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.40% 96.47%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.47% 92.32%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.27% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.51% 96.90%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.11% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 80.84% 91.19%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.72% 96.37%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.01% 92.29%

Plants that contains it

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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

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PubChem 75033194
LOTUS LTS0275339
wikiData Q104171622