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5-[1-[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]-1-hydroxyethyl]-2-[4-(hydroxymethyl)-3-methoxypent-4-enyl]-2-methyloxolan-3-ol

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 0456364a-08e9-4803-86ed-1794701957e5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-[1-[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]-1-hydroxyethyl]-2-[4-(hydroxymethyl)-3-methoxypent-4-enyl]-2-methyloxolan-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H53BrO8/c1-19(18-33)20(36-8)11-14-28(4)22(34)17-26(39-28)31(7,35)25-10-9-23-29(5,38-25)16-13-24(37-23)30(6)15-12-21(32)27(2,3)40-30/h20-26,33-35H,1,9-18H2,2-8H3
InChI Key GEFRBFJCRDBHAZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H53BrO8
Molecular Weight 633.70 g/mol
Exact Mass 632.29238 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[1-[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]-1-hydroxyethyl]-2-[4-(hydroxymethyl)-3-methoxypent-4-enyl]-2-methyloxolan-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9800 98.00%
Caco-2 - 0.7830 78.30%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6583 65.83%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8870 88.70%
OATP1B3 inhibitior + 0.9237 92.37%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.7692 76.92%
P-glycoprotein inhibitior + 0.6869 68.69%
P-glycoprotein substrate + 0.5477 54.77%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.7662 76.62%
CYP3A4 inhibition - 0.7064 70.64%
CYP2C9 inhibition - 0.7634 76.34%
CYP2C19 inhibition - 0.8063 80.63%
CYP2D6 inhibition - 0.9064 90.64%
CYP1A2 inhibition - 0.8186 81.86%
CYP2C8 inhibition + 0.5150 51.50%
CYP inhibitory promiscuity - 0.7296 72.96%
UGT catelyzed - 0.9000 90.00%
Carcinogenicity (binary) - 0.9248 92.48%
Carcinogenicity (trinary) Non-required 0.5131 51.31%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.5707 57.07%
Human Ether-a-go-go-Related Gene inhibition - 0.4083 40.83%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5601 56.01%
skin sensitisation - 0.8577 85.77%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6098 60.98%
Acute Oral Toxicity (c) III 0.3786 37.86%
Estrogen receptor binding + 0.6529 65.29%
Androgen receptor binding + 0.6576 65.76%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6641 66.41%
Aromatase binding + 0.7100 71.00%
PPAR gamma + 0.6317 63.17%
Honey bee toxicity - 0.6594 65.94%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9767 97.67%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.34% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.70% 91.11%
CHEMBL233 P35372 Mu opioid receptor 94.97% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.70% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.50% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.48% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.06% 97.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.64% 98.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.45% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.58% 97.28%
CHEMBL204 P00734 Thrombin 86.20% 96.01%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.00% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.96% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.88% 95.89%
CHEMBL3820 P35557 Hexokinase type IV 85.51% 91.96%
CHEMBL340 P08684 Cytochrome P450 3A4 84.92% 91.19%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.32% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.37% 95.50%
CHEMBL1871 P10275 Androgen Receptor 83.14% 96.43%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.94% 92.78%
CHEMBL2581 P07339 Cathepsin D 81.93% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.88% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.72% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 81.10% 98.10%

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 75066611
LOTUS LTS0106087
wikiData Q105007143