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Termitomycesphin D

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 bf5ff0f5-beb6-42a2-b750-e39e107c3ded
Taxonomy Lipids and lipid-like molecules > Sphingolipids > Glycosphingolipids > Simple glycosylceramides > Glycosyl-N-acylsphingosines
IUPAC Name (2R)-N-[(2S,3R,4E,7E)-3,9-dihydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,7-dien-2-yl]-2-hydroxyoctadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H81NO10/c1-4-6-8-10-12-13-14-15-16-17-18-19-21-24-29-36(47)41(51)44-34(33-53-42-40(50)39(49)38(48)37(32-45)54-42)35(46)28-25-23-27-31-43(3,52)30-26-22-20-11-9-7-5-2/h25,27-28,31,34-40,42,45-50,52H,4-24,26,29-30,32-33H2,1-3H3,(H,44,51)/b28-25+,31-27+/t34-,35+,36+,37+,38+,39-,40+,42+,43?/m0/s1
InChI Key QAILYARUQKXWON-FLBUHPAXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H81NO10
Molecular Weight 772.10 g/mol
Exact Mass 771.58604778 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 6.28
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 34

Synonyms

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(2R)-N-[(2S,3R,4E,7E)-3,9-dihydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,7-dien-2-yl]-2-hydroxyoctadecanamide
(2R)-N-((2S,3R,4E,7E)-3,9-dihydroxy-9-methyl-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoctadeca-4,7-dien-2-yl)-2-hydroxyoctadecanamide
RefChem:188000
CHEBI:221376

2D Structure

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2D Structure of Termitomycesphin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5133 51.33%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7577 75.77%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8062 80.62%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9300 93.00%
P-glycoprotein inhibitior + 0.6854 68.54%
P-glycoprotein substrate - 0.5268 52.68%
CYP3A4 substrate + 0.6883 68.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.6687 66.87%
CYP2C9 inhibition - 0.9008 90.08%
CYP2C19 inhibition - 0.8592 85.92%
CYP2D6 inhibition - 0.8600 86.00%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition + 0.5343 53.43%
CYP inhibitory promiscuity - 0.8421 84.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6637 66.37%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.7442 74.42%
Skin corrosion - 0.9477 94.77%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7741 77.41%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.7702 77.02%
skin sensitisation - 0.8602 86.02%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5653 56.53%
Acute Oral Toxicity (c) III 0.6401 64.01%
Estrogen receptor binding + 0.7742 77.42%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5906 59.06%
Glucocorticoid receptor binding + 0.5415 54.15%
Aromatase binding + 0.5851 58.51%
PPAR gamma + 0.6482 64.82%
Honey bee toxicity - 0.8322 83.22%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5408 54.08%
Fish aquatic toxicity - 0.3894 38.94%

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 99.24% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.37% 93.56%
CHEMBL4040 P28482 MAP kinase ERK2 98.00% 83.82%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 97.95% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.79% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.99% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 96.71% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.96% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.86% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.63% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.07% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.92% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 90.28% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.94% 91.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.44% 96.61%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.49% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.41% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.25% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.97% 96.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.56% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.79% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.39% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.67% 91.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.31% 96.90%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.71% 89.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.63% 98.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.46% 97.47%
CHEMBL2514 O95665 Neurotensin receptor 2 81.85% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.97% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.80% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.71% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.20% 82.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.20% 97.14%
CHEMBL3776 Q14790 Caspase-8 80.11% 97.06%

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 10395414
LOTUS LTS0123592
wikiData Q77505551