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(1S,4R,5R,8S,9R,10R,12S,13R,14R)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-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 4955230e-9590-4b7b-82d5-e47e4ba805f6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1S,4R,5R,8S,9R,10R,12S,13R,14R)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol
SMILES (Canonical) CC(C)C1C(C2CC3C1(C2)CCC4(C3C(CCC4Br)(C)O)C)O
SMILES (Isomeric) CC(C)[C@H]1[C@@H]([C@H]2C[C@H]3[C@@]1(C2)CC[C@@]4([C@@H]3[C@@](CC[C@H]4Br)(C)O)C)O
InChI InChI=1S/C20H33BrO2/c1-11(2)15-16(22)12-9-13-17-18(3,7-8-20(13,15)10-12)14(21)5-6-19(17,4)23/h11-17,22-23H,5-10H2,1-4H3/t12-,13+,14+,15-,16+,17+,18-,19-,20-/m0/s1
InChI Key OLJYONZMSNKXBK-POQKFZGESA-N
Popularity 0 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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There are no found synonyms.

2D Structure

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2D Structure of (1S,4R,5R,8S,9R,10R,12S,13R,14R)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecane-8,13-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.5605 56.05%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5275 52.75%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.9233 92.33%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.8628 86.28%
P-glycoprotein inhibitior - 0.8746 87.46%
P-glycoprotein substrate - 0.7722 77.22%
CYP3A4 substrate + 0.6440 64.40%
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 - 0.8397 83.97%
CYP inhibitory promiscuity - 0.7897 78.97%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7672 76.72%
Carcinogenicity (trinary) Non-required 0.5348 53.48%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.8592 85.92%
Skin irritation - 0.5297 52.97%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6053 60.53%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5985 59.85%
skin sensitisation - 0.6049 60.49%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5480 54.80%
Acute Oral Toxicity (c) III 0.7171 71.71%
Estrogen receptor binding + 0.8270 82.70%
Androgen receptor binding + 0.6100 61.00%
Thyroid receptor binding + 0.7190 71.90%
Glucocorticoid receptor binding + 0.5842 58.42%
Aromatase binding + 0.6584 65.84%
PPAR gamma - 0.6467 64.67%
Honey bee toxicity - 0.7460 74.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.29% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.25% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.51% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 91.65% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 91.63% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.41% 95.58%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.15% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.10% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.98% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.34% 91.24%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.15% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.03% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.91% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.49% 96.61%
CHEMBL1871 P10275 Androgen Receptor 86.34% 96.43%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.59% 96.77%
CHEMBL4302 P08183 P-glycoprotein 1 83.29% 92.98%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.25% 85.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.05% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.02% 96.47%
CHEMBL5646 Q6L5J4 FML2_HUMAN 81.50% 100.00%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.38% 99.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.12% 95.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.67% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.29% 92.88%

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 162903292
LOTUS LTS0006221
wikiData Q105193999