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5-Bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol

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 5b88dd99-e40b-4d3a-acaf-240f45b3c6fe
Taxonomy Benzenoids > Phenols > Methoxyphenols
IUPAC Name 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H22Br2O2/c1-10-5-6-16(19)17(2,3)12(10)7-11-8-15(21-4)13(18)9-14(11)20/h8-9,12,16,20H,1,5-7H2,2-4H3/t12-,16+/m0/s1
InChI Key UHRXKJFPPKYYEC-BLLLJJGKSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22Br2O2
Molecular Weight 418.20 g/mol
Exact Mass 417.99661 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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5-Bromo-2-((1S,3R)-3-bromo-2,2-dimethyl-6-methylene-cyclohexylmethyl)-4-methoxy-phenol
5-Bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol
cyclocymopol monomethyl ether
BDBM50049506

2D Structure

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2D Structure of 5-Bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-4-methoxyphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.5997 59.97%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.8532 85.32%
OATP2B1 inhibitior - 0.7192 71.92%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.8889 88.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6919 69.19%
P-glycoprotein inhibitior - 0.8288 82.88%
P-glycoprotein substrate - 0.7974 79.74%
CYP3A4 substrate + 0.6102 61.02%
CYP2C9 substrate + 0.5969 59.69%
CYP2D6 substrate - 0.6699 66.99%
CYP3A4 inhibition - 0.7381 73.81%
CYP2C9 inhibition + 0.6511 65.11%
CYP2C19 inhibition + 0.7444 74.44%
CYP2D6 inhibition - 0.8702 87.02%
CYP1A2 inhibition - 0.6389 63.89%
CYP2C8 inhibition + 0.5084 50.84%
CYP inhibitory promiscuity + 0.6811 68.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6958 69.58%
Carcinogenicity (trinary) Non-required 0.6575 65.75%
Eye corrosion - 0.9760 97.60%
Eye irritation - 0.9447 94.47%
Skin irritation - 0.7708 77.08%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8381 83.81%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.6233 62.33%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.7160 71.60%
Acute Oral Toxicity (c) III 0.7176 71.76%
Estrogen receptor binding + 0.7921 79.21%
Androgen receptor binding - 0.5477 54.77%
Thyroid receptor binding + 0.7030 70.30%
Glucocorticoid receptor binding + 0.7947 79.47%
Aromatase binding + 0.6810 68.10%
PPAR gamma + 0.8021 80.21%
Honey bee toxicity - 0.8610 86.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1871 P10275 Androgen Receptor 449 nM
238 nM
 IC50
IC50
 via Super-PRED
via Super-PRED
CHEMBL208 P06401 Progesterone receptor 35 nM
 EC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.57% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.70% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.62% 92.62%
CHEMBL2581 P07339 Cathepsin D 91.37% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.80% 93.99%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.33% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.82% 91.07%
CHEMBL4040 P28482 MAP kinase ERK2 88.65% 83.82%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.20% 89.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.17% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.43% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.18% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 87.08% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.78% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.74% 95.89%
CHEMBL2535 P11166 Glucose transporter 86.09% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.64% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.31% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.11% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.18% 96.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.90% 92.88%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.72% 85.14%
CHEMBL4581 P52732 Kinesin-like protein 1 80.21% 93.18%

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 10432143
LOTUS LTS0049417
wikiData Q105273061