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[4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylbut-2-enoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate

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 5f273157-945e-409e-a1ce-be9296efd710
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4,5-dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylbut-2-enoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H82O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-43-40(69-47-38(58)37(57)39(28(7)62-47)67-45(59)25(4)10-2)29(8)63-50(44(43)68-46(60)26(5)11-3)71-42-36(56)34(54)31(24-51)65-49(42)70-41-35(55)33(53)27(6)61-48(41)64-30/h10-11,27-31,33-44,47-51,53-58H,9,12-24H2,1-8H3
InChI Key XWNILZYQAULYOK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H82O21
Molecular Weight 1019.20 g/mol
Exact Mass 1018.53485962 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-2-methyl-6-[[4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(2-methylbut-2-enoyloxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]oxy]oxan-3-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5794 57.94%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8424 84.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7953 79.53%
OATP1B3 inhibitior + 0.8363 83.63%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9794 97.94%
P-glycoprotein inhibitior + 0.7361 73.61%
P-glycoprotein substrate + 0.6427 64.27%
CYP3A4 substrate + 0.6982 69.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.6416 64.16%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.8023 80.23%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition - 0.8312 83.12%
CYP2C8 inhibition + 0.5962 59.62%
CYP inhibitory promiscuity - 0.9277 92.77%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7253 72.53%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.6597 65.97%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis - 0.7232 72.32%
Human Ether-a-go-go-Related Gene inhibition + 0.7115 71.15%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6092 60.92%
skin sensitisation - 0.9160 91.60%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8577 85.77%
Acute Oral Toxicity (c) III 0.6118 61.18%
Estrogen receptor binding + 0.8482 84.82%
Androgen receptor binding + 0.5362 53.62%
Thyroid receptor binding + 0.5598 55.98%
Glucocorticoid receptor binding + 0.7364 73.64%
Aromatase binding + 0.6128 61.28%
PPAR gamma + 0.7981 79.81%
Honey bee toxicity - 0.7496 74.96%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5448 54.48%
Fish aquatic toxicity + 0.9763 97.63%

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
CHEMBL2581 P07339 Cathepsin D 98.38% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.62% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.97% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.32% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.08% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.44% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 88.58% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.18% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.88% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 87.73% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.47% 97.25%
CHEMBL4072 P07858 Cathepsin B 87.37% 93.67%
CHEMBL3401 O75469 Pregnane X receptor 87.14% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.79% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.68% 95.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.32% 98.75%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.49% 95.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.27% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.16% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.58% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.40% 97.09%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.39% 83.00%
CHEMBL1977 P11473 Vitamin D receptor 81.75% 99.43%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.02% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.69% 99.23%

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.
Convolvulus scammonia

Cross-Links

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PubChem 162929750
LOTUS LTS0141209
wikiData Q105343630