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[(E)-31-[6-[6-[6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-1,2,10,14,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethylhentriacont-4-en-6-yl] hydrogen sulfate

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 c280da6b-af97-4209-b682-ac366d38afe1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [(E)-31-[6-[6-[6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-1,2,10,14,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethylhentriacont-4-en-6-yl] hydrogen sulfate
SMILES (Canonical) CC(CCCC(C(C(C(C)CCC(C(C(C)CC(CCCC(CCCC(C=CCC(CO)O)OS(=O)(=O)O)O)O)O)O)O)O)O)C(C(CC1C(C(C(C(O1)C(CCC(=C)C(C(C2CC(C(C(O2)C(C(C=CCCCCCCCCCC=CC=C)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC(CCCC(C(C(C(C)CCC(C(C(C)CC(CCCC(CCCC(/C=C/CC(CO)O)OS(=O)(=O)O)O)O)O)O)O)O)O)C(C(CC1C(C(C(C(O1)C(CCC(=C)C(C(C2CC(C(C(O2)C(C(/C=C/CCCCCCCCC/C=C/C=C)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C68H124O27S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-30-49(74)61(84)68-62(85)53(78)38-54(94-68)63(86)59(82)42(4)33-35-51(76)67-66(89)65(88)64(87)55(93-67)37-52(77)56(79)40(2)23-19-31-48(73)60(83)58(81)41(3)32-34-50(75)57(80)43(5)36-45(71)26-20-24-44(70)25-21-28-47(95-96(90,91)92)29-22-27-46(72)39-69/h6-8,18,22,29-30,40-41,43-89H,1,4,9-17,19-21,23-28,31-39H2,2-3,5H3,(H,90,91,92)/b8-7+,29-22+,30-18+
InChI Key WWPOPBJQUIEUNZ-XFPJHTAKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C68H124O27S
Molecular Weight 1405.80 g/mol
Exact Mass 1404.80506985 g/mol
Topological Polar Surface Area (TPSA) 515.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 0.38
H-Bond Acceptor 26
H-Bond Donor 22
Rotatable Bonds 53

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(E)-31-[6-[6-[6-[(3E,14E)-1,2-dihydroxyheptadeca-3,14,16-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-1,2,10,14,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethylhentriacont-4-en-6-yl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5936 59.36%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8215 82.15%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9416 94.16%
P-glycoprotein inhibitior + 0.7360 73.60%
P-glycoprotein substrate + 0.7814 78.14%
CYP3A4 substrate + 0.7418 74.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8389 83.89%
CYP3A4 inhibition - 0.7486 74.86%
CYP2C9 inhibition - 0.7512 75.12%
CYP2C19 inhibition - 0.6957 69.57%
CYP2D6 inhibition - 0.8647 86.47%
CYP1A2 inhibition - 0.7314 73.14%
CYP2C8 inhibition + 0.7728 77.28%
CYP inhibitory promiscuity - 0.9307 93.07%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6330 63.30%
Eye corrosion - 0.9733 97.33%
Eye irritation - 0.8992 89.92%
Skin irritation - 0.7497 74.97%
Skin corrosion - 0.8962 89.62%
Ames mutagenesis - 0.5678 56.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7875 78.75%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8096 80.96%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5619 56.19%
Acute Oral Toxicity (c) III 0.6057 60.57%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.6789 67.89%
Thyroid receptor binding + 0.6015 60.15%
Glucocorticoid receptor binding + 0.7219 72.19%
Aromatase binding + 0.5868 58.68%
PPAR gamma + 0.7917 79.17%
Honey bee toxicity - 0.6088 60.88%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9805 98.05%

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
CHEMBL220 P22303 Acetylcholinesterase 98.78% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.33% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.77% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.89% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 95.21% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.65% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.33% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.16% 96.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.97% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.88% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.73% 98.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 92.71% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.26% 100.00%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 91.13% 92.38%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.56% 98.05%
CHEMBL4040 P28482 MAP kinase ERK2 89.16% 83.82%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.65% 94.66%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.24% 99.17%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 88.21% 95.52%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.14% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.98% 95.89%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 87.90% 92.32%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.09% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.76% 97.21%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.98% 90.08%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.98% 82.50%
CHEMBL226 P30542 Adenosine A1 receptor 85.91% 95.93%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.61% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.53% 89.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.14% 96.90%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.03% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.66% 92.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.57% 93.10%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.37% 97.31%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.27% 91.24%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.06% 94.97%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.97% 92.86%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.52% 94.45%
CHEMBL2514 O95665 Neurotensin receptor 2 83.22% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.80% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.42% 96.95%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.97% 96.00%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 81.64% 92.86%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.53% 85.31%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.42% 97.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.20% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.61% 90.71%

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 49864282
LOTUS LTS0144339
wikiData Q105314204