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(1S,4S,5S,8R,9S,10S,11R,12R,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[9.2.2.01,10.04,9]pentadecane-8,12-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 e22bc915-681a-4557-b25c-1f2daaf21651
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1S,4S,5S,8R,9S,10S,11R,12R,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[9.2.2.01,10.04,9]pentadecane-8,12-diol
SMILES (Canonical) CC(C)C1CC2C(CC13C2C4C(CC3)(C(CCC4(C)O)Br)C)O
SMILES (Isomeric) CC(C)[C@@H]1C[C@H]2[C@@H](C[C@]13[C@@H]2[C@H]4[C@](CC3)([C@H](CC[C@@]4(C)O)Br)C)O
InChI InChI=1S/C20H33BrO2/c1-11(2)13-9-12-14(22)10-20(13)8-7-18(3)15(21)5-6-19(4,23)17(18)16(12)20/h11-17,22-23H,5-10H2,1-4H3/t12-,13-,14+,15-,16-,17-,18+,19+,20-/m0/s1
InChI Key QYWKYBMMQNPDJT-LMYFXKEHSA-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,4S,5S,8R,9S,10S,11R,12R,14S)-5-bromo-4,8-dimethyl-14-propan-2-yltetracyclo[9.2.2.01,10.04,9]pentadecane-8,12-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 - 0.5455 54.55%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5275 52.75%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9279 92.79%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.8788 87.88%
P-glycoprotein inhibitior - 0.8933 89.33%
P-glycoprotein substrate - 0.7304 73.04%
CYP3A4 substrate + 0.6641 66.41%
CYP2C9 substrate + 0.5963 59.63%
CYP2D6 substrate - 0.7196 71.96%
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 - 0.8912 89.12%
CYP inhibitory promiscuity - 0.7897 78.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7672 76.72%
Carcinogenicity (trinary) Non-required 0.5348 53.48%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.7909 79.09%
Skin irritation - 0.5297 52.97%
Skin corrosion - 0.9373 93.73%
Ames mutagenesis - 0.6244 62.44%
Human Ether-a-go-go-Related Gene inhibition - 0.5872 58.72%
Micronuclear - 0.9500 95.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.6049 60.49%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6434 64.34%
Acute Oral Toxicity (c) III 0.7171 71.71%
Estrogen receptor binding + 0.8127 81.27%
Androgen receptor binding + 0.6120 61.20%
Thyroid receptor binding + 0.6844 68.44%
Glucocorticoid receptor binding + 0.6468 64.68%
Aromatase binding + 0.6297 62.97%
PPAR gamma - 0.6059 60.59%
Honey bee toxicity - 0.7515 75.15%
Biodegradation - 0.7500 75.00%
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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.79% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.17% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.76% 82.69%
CHEMBL226 P30542 Adenosine A1 receptor 92.91% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.60% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.74% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.49% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.45% 98.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.18% 100.00%
CHEMBL1871 P10275 Androgen Receptor 87.02% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.99% 97.14%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.98% 98.46%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.93% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.42% 95.58%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.57% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.25% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.08% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.80% 98.75%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.88% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.76% 93.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.73% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 80.93% 94.75%
CHEMBL5646 Q6L5J4 FML2_HUMAN 80.28% 100.00%

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 163037513
LOTUS LTS0097341
wikiData Q105230985