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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-4-ene-1,3-diol

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 7df7f1dc-9ffd-48d7-97b4-311ed50ebeca
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-4-ene-1,3-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H51BrO7/c1-18(19(32)17-22(33)28(6)15-12-23(37-28)26(2,3)34)20-9-10-24-29(7,36-20)16-13-25(35-24)30(8)14-11-21(31)27(4,5)38-30/h19-25,32-34H,1,9-17H2,2-8H3
InChI Key KTOZPNYVCJGXGK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H51BrO7
Molecular Weight 603.60 g/mol
Exact Mass 602.28182 g/mol
Topological Polar Surface Area (TPSA) 97.60 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.96
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 7

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-4-ene-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9690 96.90%
Caco-2 - 0.7644 76.44%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5197 51.97%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8667 86.67%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.6390 63.90%
P-glycoprotein inhibitior + 0.6250 62.50%
P-glycoprotein substrate + 0.5375 53.75%
CYP3A4 substrate + 0.6882 68.82%
CYP2C9 substrate - 0.7872 78.72%
CYP2D6 substrate - 0.7217 72.17%
CYP3A4 inhibition - 0.7953 79.53%
CYP2C9 inhibition - 0.7488 74.88%
CYP2C19 inhibition - 0.7746 77.46%
CYP2D6 inhibition - 0.9033 90.33%
CYP1A2 inhibition - 0.8229 82.29%
CYP2C8 inhibition + 0.5335 53.35%
CYP inhibitory promiscuity - 0.5858 58.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5363 53.63%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.6634 66.34%
Skin corrosion - 0.9244 92.44%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.7940 79.40%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5467 54.67%
Acute Oral Toxicity (c) III 0.3982 39.82%
Estrogen receptor binding + 0.6717 67.17%
Androgen receptor binding + 0.6395 63.95%
Thyroid receptor binding + 0.5529 55.29%
Glucocorticoid receptor binding + 0.6899 68.99%
Aromatase binding + 0.6731 67.31%
PPAR gamma + 0.5773 57.73%
Honey bee toxicity - 0.7493 74.93%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9934 99.34%

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 98.49% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.41% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.33% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.40% 96.09%
CHEMBL233 P35372 Mu opioid receptor 91.77% 97.93%
CHEMBL2581 P07339 Cathepsin D 91.59% 98.95%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.58% 95.69%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.84% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.61% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.94% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 86.50% 94.73%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.47% 92.78%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.42% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.44% 89.05%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.23% 92.29%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.40% 95.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.01% 90.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.93% 85.14%
CHEMBL1871 P10275 Androgen Receptor 83.82% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.59% 97.14%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.55% 95.50%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.53% 98.05%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.49% 92.88%
CHEMBL237 P41145 Kappa opioid receptor 82.07% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.69% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.61% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.60% 95.89%
CHEMBL230 P35354 Cyclooxygenase-2 80.33% 89.63%

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 73836340
LOTUS LTS0224500
wikiData Q105145902