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(2R,3R,26R,27R)-2,27-diamino-3,28-dihydroxy-26-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-11-one

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 437b8948-364c-47a4-95a3-4d7d275c94d0
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (2R,3R,26R,27R)-2,27-diamino-3,28-dihydroxy-26-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H68N2O9/c1-25(35)28(40)21-17-13-10-12-16-20-26(39)19-15-11-8-6-4-2-3-5-7-9-14-18-22-29(27(36)23-37)44-34-33(43)32(42)31(41)30(24-38)45-34/h25,27-34,37-38,40-43H,2-24,35-36H2,1H3/t25-,27-,28-,29-,30-,31-,32+,33-,34+/m1/s1
InChI Key LTQNHMJORFUEBP-SXZKUOSVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H68N2O9
Molecular Weight 648.90 g/mol
Exact Mass 648.49248175 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.96
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,26R,27R)-2,27-diamino-3,28-dihydroxy-26-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8713 87.13%
Caco-2 - 0.8586 85.86%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5814 58.14%
OATP2B1 inhibitior - 0.5637 56.37%
OATP1B1 inhibitior + 0.9137 91.37%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7342 73.42%
P-glycoprotein inhibitior + 0.6310 63.10%
P-glycoprotein substrate - 0.7774 77.74%
CYP3A4 substrate + 0.5873 58.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8224 82.24%
CYP3A4 inhibition - 0.9623 96.23%
CYP2C9 inhibition - 0.9533 95.33%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.8732 87.32%
CYP1A2 inhibition - 0.8826 88.26%
CYP2C8 inhibition - 0.8340 83.40%
CYP inhibitory promiscuity - 0.9795 97.95%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6968 69.68%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6491 64.91%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.6593 65.93%
skin sensitisation - 0.8932 89.32%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7450 74.50%
Acute Oral Toxicity (c) III 0.5333 53.33%
Estrogen receptor binding + 0.6474 64.74%
Androgen receptor binding - 0.6387 63.87%
Thyroid receptor binding - 0.5568 55.68%
Glucocorticoid receptor binding - 0.5369 53.69%
Aromatase binding + 0.6755 67.55%
PPAR gamma + 0.6110 61.10%
Honey bee toxicity - 0.8593 85.93%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.7045 70.45%
Fish aquatic toxicity - 0.8903 89.03%

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 99.05% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL220 P22303 Acetylcholinesterase 96.98% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.93% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.99% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.52% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.96% 96.47%
CHEMBL2581 P07339 Cathepsin D 91.67% 98.95%
CHEMBL4581 P52732 Kinesin-like protein 1 90.14% 93.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.83% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 87.17% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.22% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.53% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.78% 92.50%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.87% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.75% 93.56%
CHEMBL2885 P07451 Carbonic anhydrase III 82.70% 87.45%
CHEMBL2514 O95665 Neurotensin receptor 2 82.55% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.89% 86.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.79% 90.71%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.77% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.50% 100.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.32% 92.32%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.30% 94.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.21% 98.05%

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 163010258
LOTUS LTS0022262
wikiData Q105157110