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Temnoside B

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 fd80f5eb-f594-438f-86bb-fa34c16e497d
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids
IUPAC Name N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]docosanamide
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(CCCCCCCCCCCCCCCCC)O
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O
InChI InChI=1S/C48H95NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h41-43,45-48,50-51,53-55H,3-40H2,1-2H3,(H,49,52)/t41-,42+,43+,45+,46-,47+,48+/m0/s1
InChI Key QGIBZDMLHXRKDN-BHDOBEISSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H95NO8
Molecular Weight 814.30 g/mol
Exact Mass 813.70576899 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 16.10
Atomic LogP (AlogP) 10.73
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 42

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Temnoside B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6376 63.76%
Caco-2 - 0.8557 85.57%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7594 75.94%
OATP2B1 inhibitior - 0.5597 55.97%
OATP1B1 inhibitior + 0.8814 88.14%
OATP1B3 inhibitior + 0.9232 92.32%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6441 64.41%
P-glycoprotein inhibitior + 0.6501 65.01%
P-glycoprotein substrate - 0.6871 68.71%
CYP3A4 substrate + 0.6122 61.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8733 87.33%
CYP3A4 inhibition - 0.7831 78.31%
CYP2C9 inhibition - 0.9291 92.91%
CYP2C19 inhibition - 0.8820 88.20%
CYP2D6 inhibition - 0.8379 83.79%
CYP1A2 inhibition - 0.8866 88.66%
CYP2C8 inhibition - 0.8555 85.55%
CYP inhibitory promiscuity - 0.8912 89.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7173 71.73%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8966 89.66%
Skin irritation - 0.7873 78.73%
Skin corrosion - 0.9602 96.02%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4857 48.57%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8894 88.94%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5553 55.53%
Acute Oral Toxicity (c) III 0.6826 68.26%
Estrogen receptor binding + 0.7020 70.20%
Androgen receptor binding - 0.6870 68.70%
Thyroid receptor binding - 0.6215 62.15%
Glucocorticoid receptor binding - 0.5562 55.62%
Aromatase binding + 0.6272 62.72%
PPAR gamma + 0.6349 63.49%
Honey bee toxicity - 0.8966 89.66%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.5239 52.39%
Fish aquatic toxicity - 0.6078 60.78%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.09% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.71% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.18% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 95.64% 92.50%
CHEMBL230 P35354 Cyclooxygenase-2 95.55% 89.63%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.40% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.68% 91.11%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.34% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.29% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 89.83% 94.73%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.12% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.08% 96.47%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.05% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.05% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.69% 96.61%
CHEMBL299 P17252 Protein kinase C alpha 85.55% 98.03%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.48% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.19% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.92% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.67% 100.00%
CHEMBL256 P0DMS8 Adenosine A3 receptor 84.20% 95.93%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.26% 91.81%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.85% 95.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.76% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.49% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.12% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.73% 97.09%
CHEMBL220 P22303 Acetylcholinesterase 80.93% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 80.72% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10629242
LOTUS LTS0229874
wikiData Q105220064