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Bromotetrasphaerol

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 d6c928a3-6def-4881-aa10-612c09c70e06
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1S,4S,5S,8R,9S,10S,11S,12R,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,11-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H33BrO2/c1-11(2)13-9-12-10-20(13)8-7-18(3)14(21)5-6-19(4,23)17(18)15(20)16(12)22/h11-17,22-23H,5-10H2,1-4H3/t12-,13+,14+,15+,16+,17+,18-,19-,20+/m1/s1
InChI Key BDIHJSNVMBYIDA-WBYQPROMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H33BrO2
Molecular Weight 385.40 g/mol
Exact Mass 384.16639 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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CHEMBL596864

2D Structure

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2D Structure of Bromotetrasphaerol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.5466 54.66%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5275 52.75%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.9281 92.81%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.8218 82.18%
P-glycoprotein inhibitior - 0.8714 87.14%
P-glycoprotein substrate - 0.6974 69.74%
CYP3A4 substrate + 0.6342 63.42%
CYP2C9 substrate + 0.5969 59.69%
CYP2D6 substrate - 0.7360 73.60%
CYP3A4 inhibition - 0.9002 90.02%
CYP2C9 inhibition - 0.7472 74.72%
CYP2C19 inhibition - 0.8627 86.27%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.6521 65.21%
CYP2C8 inhibition - 0.8473 84.73%
CYP inhibitory promiscuity - 0.7897 78.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7672 76.72%
Carcinogenicity (trinary) Non-required 0.5348 53.48%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.8720 87.20%
Skin irritation - 0.5297 52.97%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis - 0.5644 56.44%
Human Ether-a-go-go-Related Gene inhibition - 0.6062 60.62%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5309 53.09%
skin sensitisation - 0.6049 60.49%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.6319 63.19%
Acute Oral Toxicity (c) III 0.7171 71.71%
Estrogen receptor binding + 0.8411 84.11%
Androgen receptor binding + 0.5812 58.12%
Thyroid receptor binding + 0.7260 72.60%
Glucocorticoid receptor binding + 0.6731 67.31%
Aromatase binding + 0.6316 63.16%
PPAR gamma - 0.6187 61.87%
Honey bee toxicity - 0.7884 78.84%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9852 98.52%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.11% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.76% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.39% 95.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.94% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.74% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.61% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.25% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.85% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.84% 96.61%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.48% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.87% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.34% 97.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.43% 91.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.27% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.16% 93.04%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.02% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.90% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.66% 85.31%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.64% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.44% 91.03%
CHEMBL2581 P07339 Cathepsin D 83.21% 98.95%
CHEMBL5646 Q6L5J4 FML2_HUMAN 82.95% 100.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.72% 98.46%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.63% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.62% 96.77%
CHEMBL1871 P10275 Androgen Receptor 82.51% 96.43%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 82.35% 88.81%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.28% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.14% 97.21%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.44% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.18% 94.75%

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 46231444
LOTUS LTS0107008
wikiData Q104924261