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4-[2-[5-[5-[2-Hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxy-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

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 c86a9535-9716-4934-b3cb-029d821cd0eb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name 4-[2-[5-[5-[2-hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxy-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid
SMILES (Canonical) CCC(C1(CC(C(O1)(C2CC(C(O2)C3(CC(C(O3)C4CCC5(O4)C(C(C(C(O5)C(C)C(C(C)C(=O)O)OC)C)OC)C)OC6CCC(C(O6)C)OC)C)C)O)C)C)O
SMILES (Isomeric) CCC(C1(CC(C(O1)(C2CC(C(O2)C3(CC(C(O3)C4CCC5(O4)C(C(C(C(O5)C(C)C(C(C)C(=O)O)OC)C)OC)C)OC6CCC(C(O6)C)OC)C)C)O)C)C)O
InChI InChI=1S/C44H76O14/c1-14-32(45)41(9)20-23(3)44(48,58-41)33-19-22(2)39(54-33)42(10)21-31(53-34-16-15-29(49-11)28(8)52-34)38(56-42)30-17-18-43(55-30)27(7)37(51-13)25(5)36(57-43)24(4)35(50-12)26(6)40(46)47/h22-39,45,48H,14-21H2,1-13H3,(H,46,47)
InChI Key NEIZBXNLNGSVCX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H76O14
Molecular Weight 829.10 g/mol
Exact Mass 828.52350709 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-[5-[5-[2-Hydroxy-5-(1-hydroxypropyl)-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-3-(5-methoxy-6-methyloxan-2-yl)oxy-5-methyloxolan-2-yl]-9-methoxy-8,10-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9462 94.62%
Caco-2 - 0.8692 86.92%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7454 74.54%
OATP2B1 inhibitior - 0.8735 87.35%
OATP1B1 inhibitior + 0.8281 82.81%
OATP1B3 inhibitior - 0.3033 30.33%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.5132 51.32%
P-glycoprotein inhibitior + 0.8033 80.33%
P-glycoprotein substrate + 0.7863 78.63%
CYP3A4 substrate + 0.7322 73.22%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition - 0.7590 75.90%
CYP2C9 inhibition - 0.8370 83.70%
CYP2C19 inhibition - 0.8613 86.13%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.9176 91.76%
CYP2C8 inhibition + 0.7541 75.41%
CYP inhibitory promiscuity - 0.9120 91.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6063 60.63%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.5915 59.15%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3806 38.06%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5266 52.66%
skin sensitisation - 0.9098 90.98%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8367 83.67%
Acute Oral Toxicity (c) II 0.4778 47.78%
Estrogen receptor binding + 0.6156 61.56%
Androgen receptor binding + 0.7322 73.22%
Thyroid receptor binding - 0.5680 56.80%
Glucocorticoid receptor binding + 0.7318 73.18%
Aromatase binding + 0.6339 63.39%
PPAR gamma + 0.7085 70.85%
Honey bee toxicity - 0.7119 71.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9184 91.84%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.83% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.52% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.33% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.19% 90.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.22% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.54% 96.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.45% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.31% 85.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.85% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.70% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.66% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.17% 93.56%
CHEMBL2581 P07339 Cathepsin D 87.13% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.67% 97.14%
CHEMBL4208 P20618 Proteasome component C5 85.93% 90.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.78% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.96% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.23% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.14% 94.08%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.10% 94.23%
CHEMBL3837 P07711 Cathepsin L 84.04% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.78% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.95% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.54% 96.47%

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 13606178
LOTUS LTS0257304
wikiData Q105177963