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[6-[6-[[10-Butyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbut-2-enoyloxy)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-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 5e75ab9c-99a0-48de-8fd6-711e9953c90e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [6-[6-[[10-butyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbut-2-enoyloxy)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 2-methylbut-2-enoate
SMILES (Canonical) CCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(=CC)C)O)O)O)OC(=O)C(=CC)C)OC5C(C(C(OC5O1)C)O)O)CO)O
SMILES (Isomeric) CCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(=CC)C)O)O)O)OC(=O)C(=CC)C)OC5C(C(C(OC5O1)C)O)O)CO)O
InChI InChI=1S/C49H80O21/c1-9-12-20-29-21-18-16-14-13-15-17-19-22-31(51)65-40-33(53)30(23-50)64-49(69-41-34(54)32(52)26(6)60-47(41)63-29)43(40)70-48-42(67-45(59)25(5)11-3)37(57)39(28(8)62-48)68-46-36(56)35(55)38(27(7)61-46)66-44(58)24(4)10-2/h10-11,26-30,32-43,46-50,52-57H,9,12-23H2,1-8H3
InChI Key UIWUPBBHRVAQMV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O21
Molecular Weight 1005.10 g/mol
Exact Mass 1004.51920956 g/mol
Topological Polar Surface Area (TPSA) 294.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 2.03
H-Bond Acceptor 21
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-[[10-Butyl-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-hydroxy-2-methyl-5-(2-methylbut-2-enoyloxy)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-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 + 0.7490 74.90%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8239 82.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8063 80.63%
OATP1B3 inhibitior + 0.8677 86.77%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9619 96.19%
P-glycoprotein inhibitior + 0.7384 73.84%
P-glycoprotein substrate + 0.6539 65.39%
CYP3A4 substrate + 0.7012 70.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8919 89.19%
CYP3A4 inhibition - 0.7400 74.00%
CYP2C9 inhibition - 0.9047 90.47%
CYP2C19 inhibition - 0.8434 84.34%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.8494 84.94%
CYP2C8 inhibition + 0.6193 61.93%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7310 73.10%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.7227 72.27%
Skin corrosion - 0.9570 95.70%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6576 65.76%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.9010 90.10%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.7229 72.29%
Acute Oral Toxicity (c) III 0.6213 62.13%
Estrogen receptor binding + 0.8464 84.64%
Androgen receptor binding + 0.5513 55.13%
Thyroid receptor binding + 0.5489 54.89%
Glucocorticoid receptor binding + 0.7204 72.04%
Aromatase binding + 0.6159 61.59%
PPAR gamma + 0.7903 79.03%
Honey bee toxicity - 0.7312 73.12%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5448 54.48%
Fish aquatic toxicity + 0.9695 96.95%

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 98.22% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.88% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.13% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.69% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.39% 92.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.83% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.30% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.28% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.77% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 86.50% 92.50%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.38% 95.64%
CHEMBL4072 P07858 Cathepsin B 85.35% 93.67%
CHEMBL3401 O75469 Pregnane X receptor 84.34% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.19% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.90% 96.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.59% 93.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.67% 98.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.64% 97.36%
CHEMBL1977 P11473 Vitamin D receptor 81.51% 99.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.27% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.13% 83.00%

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.
There are no matching plants.

Cross-Links

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PubChem 162820108
LOTUS LTS0199057
wikiData Q104198258