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5-[3-[(3S)-3-bromo-4-chloro-4-methylpentyl]-1,3-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-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 2dcbf3d2-6e56-4fd8-9019-b52f2d88babb
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 5-[3-[(3S)-3-bromo-4-chloro-4-methylpentyl]-1,3-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-3-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H34BrClO2/c1-7-18(4,23)11-8-14-19(5,12-9-15(21)17(2,3)22)16-10-13-20(14,6)24-16/h7,14-16,23H,1,8-13H2,2-6H3/t14?,15-,16?,18?,19?,20?/m0/s1
InChI Key VSSCBHMVVWLKMO-UPBIIEGVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34BrClO2
Molecular Weight 421.80 g/mol
Exact Mass 420.14307 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.84
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[3-[(3S)-3-bromo-4-chloro-4-methylpentyl]-1,3-dimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]-3-methylpent-1-en-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 + 0.9966 99.66%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.8521 85.21%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4298 42.98%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8866 88.66%
OATP1B3 inhibitior + 0.9113 91.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.7137 71.37%
P-glycoprotein inhibitior - 0.7746 77.46%
P-glycoprotein substrate - 0.6887 68.87%
CYP3A4 substrate + 0.6679 66.79%
CYP2C9 substrate - 0.7746 77.46%
CYP2D6 substrate - 0.8063 80.63%
CYP3A4 inhibition - 0.5174 51.74%
CYP2C9 inhibition - 0.7285 72.85%
CYP2C19 inhibition - 0.6372 63.72%
CYP2D6 inhibition - 0.8998 89.98%
CYP1A2 inhibition - 0.7362 73.62%
CYP2C8 inhibition + 0.4909 49.09%
CYP inhibitory promiscuity - 0.7739 77.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6745 67.45%
Carcinogenicity (trinary) Non-required 0.6185 61.85%
Eye corrosion - 0.9602 96.02%
Eye irritation - 0.9497 94.97%
Skin irritation - 0.6579 65.79%
Skin corrosion - 0.8734 87.34%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5524 55.24%
skin sensitisation + 0.5538 55.38%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6136 61.36%
Acute Oral Toxicity (c) III 0.6958 69.58%
Estrogen receptor binding + 0.7439 74.39%
Androgen receptor binding + 0.5292 52.92%
Thyroid receptor binding + 0.5883 58.83%
Glucocorticoid receptor binding + 0.7580 75.80%
Aromatase binding + 0.6523 65.23%
PPAR gamma + 0.5945 59.45%
Honey bee toxicity - 0.7229 72.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9833 98.33%

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 98.24% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.24% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.87% 96.61%
CHEMBL233 P35372 Mu opioid receptor 91.24% 97.93%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 90.06% 98.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.99% 97.09%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.32% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.28% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 88.64% 97.79%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.43% 90.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.57% 96.47%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.31% 89.05%
CHEMBL1871 P10275 Androgen Receptor 85.83% 96.43%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.49% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.28% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 84.36% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 83.75% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.46% 98.05%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.44% 95.34%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 83.32% 97.98%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.67% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.62% 93.56%
CHEMBL4581 P52732 Kinesin-like protein 1 82.14% 93.18%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.69% 94.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.58% 97.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.45% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.29% 91.03%
CHEMBL230 P35354 Cyclooxygenase-2 80.86% 89.63%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.82% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.55% 92.62%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.07% 98.33%
CHEMBL259 P32245 Melanocortin receptor 4 80.01% 95.38%

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 139588388
LOTUS LTS0247343
wikiData Q105292471