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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-(3-methoxy-4-methylpent-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 1081fe66-8a10-4552-88be-22474c3cd75a
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-(3-methoxy-4-methylpent-4-enyl)-2-methyloxolan-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H53BrO7/c1-19(2)20(35-9)12-15-28(5)22(33)18-26(38-28)31(8,34)25-11-10-23-29(6,37-25)17-14-24(36-23)30(7)16-13-21(32)27(3,4)39-30/h20-26,33-34H,1,10-18H2,2-9H3
InChI Key QDLARPIFFMRRKI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H53BrO7
Molecular Weight 617.70 g/mol
Exact Mass 616.29747 g/mol
Topological Polar Surface Area (TPSA) 86.60 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.61
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 8

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-(3-methoxy-4-methylpent-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 + 0.9861 98.61%
Caco-2 - 0.7583 75.83%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6024 60.24%
OATP2B1 inhibitior - 0.5706 57.06%
OATP1B1 inhibitior + 0.8809 88.09%
OATP1B3 inhibitior + 0.8852 88.52%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.5910 59.10%
P-glycoprotein inhibitior + 0.6714 67.14%
P-glycoprotein substrate + 0.5326 53.26%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 0.7887 78.87%
CYP2D6 substrate - 0.7461 74.61%
CYP3A4 inhibition - 0.7122 71.22%
CYP2C9 inhibition - 0.7251 72.51%
CYP2C19 inhibition - 0.7640 76.40%
CYP2D6 inhibition - 0.8988 89.88%
CYP1A2 inhibition - 0.8156 81.56%
CYP2C8 inhibition - 0.5638 56.38%
CYP inhibitory promiscuity - 0.6512 65.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9348 93.48%
Carcinogenicity (trinary) Non-required 0.4899 48.99%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9322 93.22%
Skin irritation - 0.6453 64.53%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4383 43.83%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5425 54.25%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6730 67.30%
Acute Oral Toxicity (c) I 0.4131 41.31%
Estrogen receptor binding + 0.6467 64.67%
Androgen receptor binding + 0.6324 63.24%
Thyroid receptor binding + 0.5283 52.83%
Glucocorticoid receptor binding + 0.6583 65.83%
Aromatase binding + 0.7242 72.42%
PPAR gamma + 0.6191 61.91%
Honey bee toxicity - 0.5920 59.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9892 98.92%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.62% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.77% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.00% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 90.29% 97.28%
CHEMBL2581 P07339 Cathepsin D 90.00% 98.95%
CHEMBL233 P35372 Mu opioid receptor 89.66% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.10% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.91% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.53% 92.62%
CHEMBL1871 P10275 Androgen Receptor 87.47% 96.43%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.73% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.31% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.09% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 85.91% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.16% 97.21%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.35% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 81.92% 98.10%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.62% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.30% 92.88%
CHEMBL3820 P35557 Hexokinase type IV 81.25% 91.96%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.84% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.40% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.37% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.35% 89.00%

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 75066610
LOTUS LTS0088985
wikiData Q105218856