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[1-[4-[(2R,5R)-4-[(2R,5R)-4-[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate

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 e979f63a-6b66-42b3-aa07-2c25850666df
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [1-[4-[(2R,5R)-4-[(2R,5R)-4-[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate
SMILES (Canonical) CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(C=C1)OC2C(C(C(C(O2)C)OC)OC3C(C(C(C(O3)C)O)OC4C(C(C(C(O4)C)O)O)OC)OC)OC)OC(=O)C(C)CCC
SMILES (Isomeric) CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(C=C1)O[C@@H]2C(C([C@@H](C(O2)C)OC)O[C@@H]3C(C([C@@H](C(O3)C)O)O[C@@H]4C(C([C@H](C(O4)C)O)O)OC)OC)OC)OC(=O)C(C)CCC
InChI InChI=1S/C54H92O18/c1-15-20-31(5)50(58)68-38(23-19-18-22-30(4)40(17-3)60-10)29-39(69-51(59)32(6)21-16-2)28-36-24-26-37(27-25-36)70-53-49(64-14)47(44(61-11)35(9)67-53)72-54-48(63-13)45(42(56)34(8)66-54)71-52-46(62-12)43(57)41(55)33(7)65-52/h24-27,30-35,38-49,52-57H,15-23,28-29H2,1-14H3/t30?,31?,32?,33?,34?,35?,38?,39?,40?,41-,42+,43?,44+,45?,46?,47?,48?,49?,52+,53+,54+/m0/s1
InChI Key ZJRJSIZMEQJVPK-HRVLAFQOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C54H92O18
Molecular Weight 1029.30 g/mol
Exact Mass 1028.62836608 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 7.90
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 18
H-Bond Donor 3
Rotatable Bonds 30

Synonyms

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[1-[4-[(2R,5R)-4-[(2R,5R)-4-[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate
(1-(4-((2R,5R)-4-((2R,5R)-4-((2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl)oxy-3,5-dimethoxy-6-methyloxan-2-yl)oxyphenyl)-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl) 2-methylpentanoate
1-(4-(((2R,5R)-4-(((2R,5R)-4-(((2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl)oxy)-5-hydroxy-3-methoxy-6-methyloxan-2-yl)oxy)-3,5-dimethoxy-6-methyloxan-2-yl)oxy)phenyl)-10-methoxy-9-methyl-2-((2-methylpentanoyl)oxy)dodecan-4-yl 2-methylpentanoic acid
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoic acid
RefChem:172353
CHEBI:223250

2D Structure

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2D Structure of [1-[4-[(2R,5R)-4-[(2R,5R)-4-[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyphenyl]-10-methoxy-9-methyl-2-(2-methylpentanoyloxy)dodecan-4-yl] 2-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7972 79.72%
Caco-2 - 0.8610 86.10%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7835 78.35%
OATP2B1 inhibitior - 0.8676 86.76%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior - 0.2431 24.31%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9966 99.66%
P-glycoprotein inhibitior + 0.7514 75.14%
P-glycoprotein substrate + 0.7167 71.67%
CYP3A4 substrate + 0.6956 69.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8848 88.48%
CYP3A4 inhibition - 0.6985 69.85%
CYP2C9 inhibition - 0.9153 91.53%
CYP2C19 inhibition - 0.6845 68.45%
CYP2D6 inhibition - 0.9196 91.96%
CYP1A2 inhibition - 0.8107 81.07%
CYP2C8 inhibition + 0.6302 63.02%
CYP inhibitory promiscuity - 0.9402 94.02%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.7136 71.36%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.8097 80.97%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8466 84.66%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5947 59.47%
skin sensitisation - 0.9041 90.41%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6583 65.83%
Acute Oral Toxicity (c) III 0.6569 65.69%
Estrogen receptor binding + 0.8240 82.40%
Androgen receptor binding + 0.6822 68.22%
Thyroid receptor binding + 0.5810 58.10%
Glucocorticoid receptor binding + 0.7762 77.62%
Aromatase binding + 0.5889 58.89%
PPAR gamma + 0.8015 80.15%
Honey bee toxicity - 0.6764 67.64%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9789 97.89%

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 98.94% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 96.38% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.75% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.78% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.10% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.89% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.64% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.17% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.02% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.39% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.23% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.45% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.41% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 86.37% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.37% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.15% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 84.36% 94.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.06% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.74% 97.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 82.36% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.25% 95.56%
CHEMBL3837 P07711 Cathepsin L 80.64% 96.61%

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 139587708
LOTUS LTS0223344
wikiData Q77572359