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[33-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-7-yl] 3-hydroxy-2-methylbutanoate

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 94e6f5f4-dbcb-4316-9d48-30b1ed0b5d00
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [33-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-7-yl] 3-hydroxy-2-methylbutanoate
SMILES (Canonical) CCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)C)OC(=O)C)O)O)OC5C(C(C(OC5O1)C)O)O)C)O)C)O)OC(=O)C(C)C(C)O
SMILES (Isomeric) CCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)C)OC(=O)C)O)O)OC5C(C(C(OC5O1)C)O)O)C)O)C)O)OC(=O)C(C)C(C)O
InChI InChI=1S/C45H76O21/c1-9-17-27-18-15-13-11-10-12-14-16-19-28(48)62-39-36(63-41(55)20(2)21(3)46)30(50)23(5)57-44(39)64-37-31(51)24(6)58-45(65-38-32(52)29(49)22(4)56-43(38)61-27)40(37)66-42-34(54)33(53)35(25(7)59-42)60-26(8)47/h20-25,27,29-40,42-46,49-54H,9-19H2,1-8H3
InChI Key PZVXILWUBLKOBQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C45H76O21
Molecular Weight 953.10 g/mol
Exact Mass 952.48790943 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.77
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [33-(5-Acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-6,25,26,32-tetrahydroxy-5,24,31-trimethyl-10-oxo-20-propyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-7-yl] 3-hydroxy-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5546 55.46%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7455 74.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior + 0.8354 83.54%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6016 60.16%
P-glycoprotein inhibitior + 0.7120 71.20%
P-glycoprotein substrate + 0.6779 67.79%
CYP3A4 substrate + 0.6942 69.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.8579 85.79%
CYP2C9 inhibition - 0.9197 91.97%
CYP2C19 inhibition - 0.8447 84.47%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.8775 87.75%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9792 97.92%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6977 69.77%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9037 90.37%
Skin irritation - 0.7821 78.21%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7003 70.03%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5467 54.67%
skin sensitisation - 0.9154 91.54%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.8371 83.71%
Acute Oral Toxicity (c) III 0.6984 69.84%
Estrogen receptor binding + 0.7814 78.14%
Androgen receptor binding - 0.5136 51.36%
Thyroid receptor binding - 0.5957 59.57%
Glucocorticoid receptor binding + 0.6595 65.95%
Aromatase binding + 0.6154 61.54%
PPAR gamma + 0.6861 68.61%
Honey bee toxicity - 0.7063 70.63%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9237 92.37%

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 98.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.54% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.96% 92.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.73% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.78% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.66% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.10% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.48% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.26% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.82% 94.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.29% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.97% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.33% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.89% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.15% 85.14%
CHEMBL5255 O00206 Toll-like receptor 4 83.31% 92.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.05% 95.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.00% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.86% 96.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.17% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.72% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 80.71% 94.73%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.12% 92.88%

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 162820102
LOTUS LTS0115683
wikiData Q104195617