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[4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate

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 329b21f5-d122-4f2a-9c61-69f5fde32d65
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H59BrO10/c1-22(38)41-28(34(9)19-15-26(45-34)32(6,7)43-23(2)39)16-21-35(10,44-24(3)40)30-13-12-27-33(8,46-30)20-17-29(42-27)36(11)18-14-25(37)31(4,5)47-36/h25-30H,12-21H2,1-11H3
InChI Key XAJJUEHMJGKPKD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H59BrO10
Molecular Weight 731.80 g/mol
Exact Mass 730.32916 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 6.90
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-acetyloxy-1-[5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-[2-(5-bromo-2,6,6-trimethyloxan-2-yl)-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]pentyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9812 98.12%
Caco-2 - 0.8133 81.33%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7270 72.70%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8905 89.05%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9721 97.21%
P-glycoprotein inhibitior + 0.7810 78.10%
P-glycoprotein substrate + 0.5858 58.58%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8368 83.68%
CYP3A4 inhibition - 0.7368 73.68%
CYP2C9 inhibition + 0.5084 50.84%
CYP2C19 inhibition - 0.7848 78.48%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.8767 87.67%
CYP2C8 inhibition + 0.4484 44.84%
CYP inhibitory promiscuity - 0.6682 66.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8410 84.10%
Carcinogenicity (trinary) Non-required 0.5455 54.55%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.9046 90.46%
Skin irritation - 0.7752 77.52%
Skin corrosion - 0.9019 90.19%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4477 44.77%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8342 83.42%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.6608 66.08%
Acute Oral Toxicity (c) III 0.5604 56.04%
Estrogen receptor binding + 0.7153 71.53%
Androgen receptor binding + 0.6661 66.61%
Thyroid receptor binding + 0.5218 52.18%
Glucocorticoid receptor binding + 0.7623 76.23%
Aromatase binding + 0.7010 70.10%
PPAR gamma + 0.6704 67.04%
Honey bee toxicity - 0.7508 75.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9954 99.54%

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
CHEMBL240 Q12809 HERG 99.50% 89.76%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.24% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.90% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.66% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.87% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.20% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.46% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.42% 91.19%
CHEMBL233 P35372 Mu opioid receptor 87.32% 97.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.87% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.05% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.97% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.61% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.49% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.90% 97.28%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.72% 93.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.53% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.40% 89.05%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.06% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.03% 94.45%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.45% 92.29%
CHEMBL3778 Q9NWZ3 Interleukin-1 receptor-associated kinase 4 83.24% 97.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.72% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.34% 92.62%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.16% 98.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.96% 100.00%
CHEMBL5028 O14672 ADAM10 80.87% 97.50%
CHEMBL236 P41143 Delta opioid receptor 80.79% 99.35%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.61% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.53% 95.71%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.38% 98.05%

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 85091513
LOTUS LTS0134748
wikiData Q105323952