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(1R,2R,4R)-2-hydroxy-4-(hydroxymethyl)-1-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexane-1-carbaldehyde

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 33e5381b-f3ce-4b93-a7d8-3441a81d12d0
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name (1R,2R,4R)-2-hydroxy-4-(hydroxymethyl)-1-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexane-1-carbaldehyde
SMILES (Canonical) C1CC(C(CC1CO)O)(C=COC2C(C(C(C(O2)CO)O)O)O)C=O
SMILES (Isomeric) C1C[C@]([C@@H](C[C@@H]1CO)O)(/C=C\O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=O
InChI InChI=1S/C16H26O9/c17-6-9-1-2-16(8-19,11(20)5-9)3-4-24-15-14(23)13(22)12(21)10(7-18)25-15/h3-4,8-15,17-18,20-23H,1-2,5-7H2/b4-3-/t9-,10-,11-,12-,13+,14-,15-,16+/m1/s1
InChI Key NELMAQVIHPLRNA-HJYIRGPLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H26O9
Molecular Weight 362.37 g/mol
Exact Mass 362.15768240 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -2.34
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4R)-2-hydroxy-4-(hydroxymethyl)-1-[(Z)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethenyl]cyclohexane-1-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8093 80.93%
Caco-2 - 0.7926 79.26%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8750 87.50%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.9039 90.39%
OATP1B3 inhibitior + 0.9290 92.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9347 93.47%
P-glycoprotein inhibitior - 0.9019 90.19%
P-glycoprotein substrate - 0.9028 90.28%
CYP3A4 substrate + 0.6172 61.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8294 82.94%
CYP3A4 inhibition - 0.9539 95.39%
CYP2C9 inhibition - 0.9025 90.25%
CYP2C19 inhibition - 0.8383 83.83%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.9460 94.60%
CYP2C8 inhibition - 0.6913 69.13%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7155 71.55%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9715 97.15%
Skin irritation - 0.8309 83.09%
Skin corrosion - 0.9590 95.90%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4394 43.94%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6925 69.25%
skin sensitisation - 0.8883 88.83%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.5745 57.45%
Acute Oral Toxicity (c) III 0.5069 50.69%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.5149 51.49%
Thyroid receptor binding - 0.5313 53.13%
Glucocorticoid receptor binding + 0.5469 54.69%
Aromatase binding + 0.6166 61.66%
PPAR gamma + 0.5204 52.04%
Honey bee toxicity - 0.6382 63.82%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.7755 77.55%
Fish aquatic toxicity - 0.4731 47.31%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.55% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.81% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.36% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.76% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 90.99% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 88.26% 98.10%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.78% 91.24%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.70% 94.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.68% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.88% 92.62%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.49% 92.32%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.85% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.79% 100.00%
CHEMBL4072 P07858 Cathepsin B 82.49% 93.67%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.99% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.66% 98.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.64% 95.89%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.58% 96.11%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.95% 95.83%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.11% 98.75%

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.
Cananga odorata

Cross-Links

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PubChem 163195228
LOTUS LTS0019463
wikiData Q105178022