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[(E)-31-[6-[6-[6-[(3E,15E)-1,2-dihydroxyoctadeca-3,15,17-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-1,2,6,14,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethylhentriacont-4-en-10-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 9748eca7-ed5b-4b07-93bf-c4c9026cee6f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name [(E)-31-[6-[6-[6-[(3E,15E)-1,2-dihydroxyoctadeca-3,15,17-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-1,2,6,14,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethylhentriacont-4-en-10-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H126O27S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-50(75)62(85)69-63(86)54(79)39-55(95-69)64(87)60(83)43(4)34-36-52(77)68-67(90)66(89)65(88)56(94-68)38-53(78)57(80)41(2)24-20-32-49(74)61(84)59(82)42(3)33-35-51(76)58(81)44(5)37-46(72)27-23-30-48(96-97(91,92)93)29-22-26-45(71)25-21-28-47(73)40-70/h6-8,19,21,25,31,41-42,44-90H,1,4,9-18,20,22-24,26-30,32-40H2,2-3,5H3,(H,91,92,93)/b8-7+,25-21+,31-19+
InChI Key LMZSZJXZQSGOEG-TULMEOPQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C69H126O27S
Molecular Weight 1419.80 g/mol
Exact Mass 1418.82071991 g/mol
Topological Polar Surface Area (TPSA) 515.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 0.77
H-Bond Acceptor 26
H-Bond Donor 22
Rotatable Bonds 54

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,15E)-1,2-dihydroxyoctadeca-3,15,17-trienyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4,5-trihydroxyoxan-2-yl]-1,2,6,14,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethylhentriacont-4-en-10-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 - 0.8635 86.35%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5329 53.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8219 82.19%
OATP1B3 inhibitior + 0.9318 93.18%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9127 91.27%
P-glycoprotein inhibitior + 0.7353 73.53%
P-glycoprotein substrate + 0.7824 78.24%
CYP3A4 substrate + 0.7413 74.13%
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 + 0.7686 76.86%
CYP inhibitory promiscuity - 0.9307 93.07%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6330 63.30%
Eye corrosion - 0.9733 97.33%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7497 74.97%
Skin corrosion - 0.8962 89.62%
Ames mutagenesis - 0.5315 53.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7861 78.61%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8096 80.96%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6273 62.73%
Acute Oral Toxicity (c) III 0.6057 60.57%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.6838 68.38%
Thyroid receptor binding + 0.5921 59.21%
Glucocorticoid receptor binding + 0.7290 72.90%
Aromatase binding + 0.5757 57.57%
PPAR gamma + 0.7948 79.48%
Honey bee toxicity - 0.6030 60.30%
Biodegradation - 0.7500 75.00%
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 99.23% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.70% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.60% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 95.33% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.72% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.06% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.97% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.94% 93.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 92.89% 95.83%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.84% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.76% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.26% 100.00%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 90.01% 92.38%
CHEMBL5255 O00206 Toll-like receptor 4 89.33% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.30% 99.17%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 88.98% 95.52%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.63% 94.66%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.05% 92.32%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.99% 94.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.89% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.60% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.12% 98.05%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.79% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.04% 91.24%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.73% 90.08%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.49% 93.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.15% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.03% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.95% 96.90%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.91% 95.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.42% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.41% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.35% 96.77%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.93% 96.95%
CHEMBL2514 O95665 Neurotensin receptor 2 82.79% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.37% 97.21%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 82.31% 92.86%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 82.29% 97.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.19% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.02% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.49% 92.86%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.47% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.29% 89.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.23% 94.97%

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 46919579
LOTUS LTS0266599
wikiData Q105154220