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[5-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 8-hydroxydodecanoate

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 6bf0fc06-fbd6-42e2-8ab9-3d7d608c21d8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [5-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 8-hydroxydodecanoate
SMILES (Canonical) CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)CC)O)O)OC5C(C(C(C(O5)C)O)O)O)OC(=O)CCCCCCC(CCCC)O)C)OC6C(C(C(OC6O1)C)O)O)O
SMILES (Isomeric) CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)CC)O)O)OC5C(C(C(C(O5)C)O)O)O)OC(=O)CCCCCCC(CCCC)O)C)OC6C(C(C(OC6O1)C)O)O)O
InChI InChI=1S/C63H110O25/c1-10-13-22-29-40-30-24-18-16-15-17-19-25-31-41(65)82-54-50(74)61(87-55-46(70)44(68)35(6)77-62(55)81-40)79-37(8)52(54)86-63-57(83-42(66)32-26-21-20-23-28-39(64)27-14-11-2)56(88-59-48(72)45(69)43(67)34(5)76-59)53(38(9)80-63)85-60-49(73)47(71)51(36(7)78-60)84-58(75)33(4)12-3/h33-40,43-57,59-64,67-74H,10-32H2,1-9H3
InChI Key LGUWRLBGQNAXKS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C63H110O25
Molecular Weight 1267.50 g/mol
Exact Mass 1266.73361899 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.30
H-Bond Acceptor 25
H-Bond Donor 9
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-6-methyl-2-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 8-hydroxydodecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5597 55.97%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7327 73.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8330 83.30%
OATP1B3 inhibitior - 0.2504 25.04%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9789 97.89%
P-glycoprotein inhibitior + 0.7412 74.12%
P-glycoprotein substrate + 0.7407 74.07%
CYP3A4 substrate + 0.7190 71.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8899 88.99%
CYP3A4 inhibition - 0.5997 59.97%
CYP2C9 inhibition - 0.9290 92.90%
CYP2C19 inhibition - 0.8580 85.80%
CYP2D6 inhibition - 0.9428 94.28%
CYP1A2 inhibition - 0.9318 93.18%
CYP2C8 inhibition + 0.7096 70.96%
CYP inhibitory promiscuity - 0.9846 98.46%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7510 75.10%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.6706 67.06%
Skin corrosion - 0.9252 92.52%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7555 75.55%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5842 58.42%
skin sensitisation - 0.9184 91.84%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.8976 89.76%
Acute Oral Toxicity (c) III 0.4815 48.15%
Estrogen receptor binding + 0.8336 83.36%
Androgen receptor binding + 0.6002 60.02%
Thyroid receptor binding + 0.5599 55.99%
Glucocorticoid receptor binding + 0.7208 72.08%
Aromatase binding + 0.6001 60.01%
PPAR gamma + 0.7678 76.78%
Honey bee toxicity - 0.7399 73.99%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5733 57.33%
Fish aquatic toxicity + 0.9487 94.87%

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 99.52% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 96.23% 92.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.21% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.70% 97.25%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.42% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.56% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.78% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.87% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.83% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.47% 92.62%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 90.71% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.40% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 89.56% 97.79%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.06% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.90% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.82% 100.00%
CHEMBL1968 P07099 Epoxide hydrolase 1 87.78% 98.57%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.42% 83.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.91% 97.29%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.64% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.75% 97.09%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.56% 96.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.08% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.88% 91.19%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.57% 82.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.26% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.02% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 83.01% 98.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.66% 90.08%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.61% 94.78%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.22% 95.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.99% 96.77%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.91% 96.37%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.65% 92.86%
CHEMBL4581 P52732 Kinesin-like protein 1 81.55% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.34% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.27% 96.21%
CHEMBL1914 P06276 Butyrylcholinesterase 80.67% 95.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.62% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.53% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 80.08% 94.73%

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.
Ipomoea murucoides

Cross-Links

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PubChem 74349143
LOTUS LTS0224250
wikiData Q105151585