PlantaeDB Logo
Login Sign-up

(1R,4R,5R,8S,9R,10R,11R,12R,14R)-5-bromo-11-methoxy-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecan-8-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

Top
Internal ID 6658cbb2-e882-4a0b-b000-1ec89ecce7f6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1R,4R,5R,8S,9R,10R,11R,12R,14R)-5-bromo-11-methoxy-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecan-8-ol
SMILES (Canonical) CC(C)C1CC2CC13CCC4(C(CCC(C4C3C2OC)(C)O)Br)C
SMILES (Isomeric) CC(C)[C@H]1C[C@@H]2C[C@]13CC[C@]4([C@@H](CC[C@]([C@@H]4[C@H]3[C@@H]2OC)(C)O)Br)C
InChI InChI=1S/C21H35BrO2/c1-12(2)14-10-13-11-21(14)9-8-19(3)15(22)6-7-20(4,23)18(19)16(21)17(13)24-5/h12-18,23H,6-11H2,1-5H3/t13-,14-,15-,16-,17-,18-,19+,20+,21-/m1/s1
InChI Key FKYQRKFANNKCHE-YGJPYRPGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H35BrO2
Molecular Weight 399.40 g/mol
Exact Mass 398.18204 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.02
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,4R,5R,8S,9R,10R,11R,12R,14R)-5-bromo-11-methoxy-4,8-dimethyl-14-propan-2-yltetracyclo[10.2.1.01,10.04,9]pentadecan-8-ol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 + 0.5710 57.10%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5729 57.29%
OATP2B1 inhibitior - 0.8558 85.58%
OATP1B1 inhibitior + 0.9139 91.39%
OATP1B3 inhibitior + 0.9125 91.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior - 0.8253 82.53%
P-glycoprotein inhibitior - 0.8379 83.79%
P-glycoprotein substrate - 0.7004 70.04%
CYP3A4 substrate + 0.6604 66.04%
CYP2C9 substrate - 0.5799 57.99%
CYP2D6 substrate - 0.7574 75.74%
CYP3A4 inhibition - 0.8722 87.22%
CYP2C9 inhibition - 0.6030 60.30%
CYP2C19 inhibition - 0.7477 74.77%
CYP2D6 inhibition - 0.9268 92.68%
CYP1A2 inhibition - 0.6411 64.11%
CYP2C8 inhibition - 0.7932 79.32%
CYP inhibitory promiscuity - 0.8608 86.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7972 79.72%
Carcinogenicity (trinary) Non-required 0.5656 56.56%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.8603 86.03%
Skin irritation - 0.5451 54.51%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6074 60.74%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5341 53.41%
skin sensitisation - 0.6810 68.10%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5220 52.20%
Acute Oral Toxicity (c) III 0.6193 61.93%
Estrogen receptor binding + 0.8235 82.35%
Androgen receptor binding + 0.5808 58.08%
Thyroid receptor binding + 0.7782 77.82%
Glucocorticoid receptor binding + 0.7227 72.27%
Aromatase binding + 0.6456 64.56%
PPAR gamma - 0.5151 51.51%
Honey bee toxicity - 0.6875 68.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9711 97.11%

Targets

Top

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.44% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.30% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.53% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.66% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.34% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.98% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.48% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.60% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.55% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.78% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.73% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.66% 95.58%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.54% 93.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.42% 91.24%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.32% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.27% 95.56%
CHEMBL1871 P10275 Androgen Receptor 83.78% 96.43%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.47% 95.69%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.98% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.66% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 82.61% 92.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.09% 91.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.00% 99.18%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.98% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 80.95% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.85% 97.21%
CHEMBL1937 Q92769 Histone deacetylase 2 80.51% 94.75%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.33% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 80.27% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.03% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.02% 95.89%

Plants that contains it

Top
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

Top
PubChem 162945115
LOTUS LTS0052895
wikiData Q104996880