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(2R,3R,4S,5R,6R)-2-[[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(4E,6S,7S,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 f7478e3e-6070-4442-b47a-9e82e20074f9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3R,4S,5R,6R)-2-[[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(4E,6S,7S,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C/C=C/C#CC#C[C@@H]([C@H](/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C32H48O18/c1-2-3-4-5-7-10-16(35)17(11-8-6-9-12-33)47-32-29(44)26(41)23(38)20(50-32)15-46-31-28(43)25(40)22(37)19(49-31)14-45-30-27(42)24(39)21(36)18(13-34)48-30/h2-3,8,11,16-44H,6,9,12-15H2,1H3/b3-2+,11-8+/t16-,17-,18+,19-,20+,21-,22+,23-,24-,25+,26-,27+,28+,29+,30+,31+,32+/m0/s1
InChI Key FBLZLVLZLQKTQA-NVOLHOCTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O18
Molecular Weight 720.70 g/mol
Exact Mass 720.28406468 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -5.91
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5R,6R)-2-[[(2S,3S,4R,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(4E,6S,7S,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9387 93.87%
Caco-2 - 0.8791 87.91%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7594 75.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8256 82.56%
OATP1B3 inhibitior + 0.9537 95.37%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7471 74.71%
P-glycoprotein inhibitior + 0.6487 64.87%
P-glycoprotein substrate - 0.6569 65.69%
CYP3A4 substrate + 0.6419 64.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8399 83.99%
CYP3A4 inhibition - 0.9161 91.61%
CYP2C9 inhibition - 0.9340 93.40%
CYP2C19 inhibition - 0.9158 91.58%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.9247 92.47%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8872 88.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6408 64.08%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9168 91.68%
Skin irritation - 0.8259 82.59%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8252 82.52%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7947 79.47%
skin sensitisation - 0.9056 90.56%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5576 55.76%
Estrogen receptor binding + 0.7915 79.15%
Androgen receptor binding - 0.5221 52.21%
Thyroid receptor binding - 0.5416 54.16%
Glucocorticoid receptor binding - 0.5229 52.29%
Aromatase binding + 0.6194 61.94%
PPAR gamma + 0.6718 67.18%
Honey bee toxicity - 0.7049 70.49%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.8855 88.55%
Fish aquatic toxicity - 0.8238 82.38%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.13% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.43% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.49% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 90.11% 94.73%
CHEMBL2581 P07339 Cathepsin D 88.92% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.27% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.23% 96.47%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.00% 92.32%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.80% 96.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.05% 97.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.34% 98.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.05% 96.38%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.92% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.66% 95.58%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.16% 89.05%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.41% 86.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.17% 95.89%
CHEMBL2885 P07451 Carbonic anhydrase III 81.60% 87.45%

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.
Lobelia nummularia

Cross-Links

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PubChem 162934167
LOTUS LTS0244466
wikiData Q104992715