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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]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-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 0e52d10c-c02a-4b76-81a1-e7599b91fc75
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 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]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h9,20-25,32-33H,10-18H2,1-8H3
InChI Key JJTXYVOUNQSSNW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H51BrO6
Molecular Weight 587.60 g/mol
Exact Mass 586.28690 g/mol
Topological Polar Surface Area (TPSA) 77.40 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 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]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-3-en-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 - 0.7126 71.26%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6616 66.16%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.9348 93.48%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.4770 47.70%
P-glycoprotein inhibitior + 0.6675 66.75%
P-glycoprotein substrate - 0.5267 52.67%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.7872 78.72%
CYP2D6 substrate - 0.7217 72.17%
CYP3A4 inhibition - 0.7123 71.23%
CYP2C9 inhibition - 0.7408 74.08%
CYP2C19 inhibition - 0.8005 80.05%
CYP2D6 inhibition - 0.8997 89.97%
CYP1A2 inhibition - 0.8375 83.75%
CYP2C8 inhibition + 0.5131 51.31%
CYP inhibitory promiscuity - 0.5583 55.83%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8710 87.10%
Carcinogenicity (trinary) Non-required 0.5175 51.75%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9345 93.45%
Skin irritation - 0.6692 66.92%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4334 43.34%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5326 53.26%
skin sensitisation - 0.7699 76.99%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4746 47.46%
Estrogen receptor binding + 0.7056 70.56%
Androgen receptor binding + 0.5935 59.35%
Thyroid receptor binding + 0.5788 57.88%
Glucocorticoid receptor binding + 0.7023 70.23%
Aromatase binding + 0.6876 68.76%
PPAR gamma + 0.5878 58.78%
Honey bee toxicity - 0.7689 76.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9907 99.07%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.36% 97.25%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.52% 95.69%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.36% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.01% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.72% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.93% 96.61%
CHEMBL2581 P07339 Cathepsin D 90.75% 98.95%
CHEMBL240 Q12809 HERG 90.19% 89.76%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.63% 89.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.88% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.42% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 85.09% 94.73%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.06% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.90% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.85% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.73% 96.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.18% 92.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.90% 97.14%
CHEMBL233 P35372 Mu opioid receptor 83.72% 97.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.74% 92.62%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.63% 93.04%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.53% 90.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.28% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.49% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.36% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.20% 97.36%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.17% 89.34%
CHEMBL1871 P10275 Androgen Receptor 81.05% 96.43%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.43% 92.95%

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 73798229
LOTUS LTS0010318
wikiData Q105129921