(1S,4S,5R,9S,10S,13S,14R,16S)-5,9,13-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carbaldehyde

Details

Top
Internal ID 67de63d8-fb3e-4174-80a0-57c82965f2d9
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (1S,4S,5R,9S,10S,13S,14R,16S)-5,9,13-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carbaldehyde
SMILES (Canonical) CC12CCC3C4(CCCC(C4CCC3(C1)C5C2O5)(C)C=O)C
SMILES (Isomeric) C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)[C@H]5[C@@H]2O5)(C)C=O)C
InChI InChI=1S/C20H30O2/c1-17-9-5-14-19(3)8-4-7-18(2,12-21)13(19)6-10-20(14,11-17)16-15(17)22-16/h12-16H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19-,20+/m1/s1
InChI Key YRQOXRMIOKJPRU-SSADKFRXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H30O2
Molecular Weight 302.50 g/mol
Exact Mass 302.224580195 g/mol
Topological Polar Surface Area (TPSA) 29.60 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1S,4S,5R,9S,10S,13S,14R,16S)-5,9,13-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carbaldehyde

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 + 0.7964 79.64%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.3645 36.45%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9098 90.98%
OATP1B3 inhibitior + 0.9702 97.02%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5751 57.51%
P-glycoprotein inhibitior - 0.6470 64.70%
P-glycoprotein substrate - 0.8800 88.00%
CYP3A4 substrate + 0.6039 60.39%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.7301 73.01%
CYP3A4 inhibition - 0.8735 87.35%
CYP2C9 inhibition - 0.5558 55.58%
CYP2C19 inhibition - 0.5252 52.52%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition + 0.5204 52.04%
CYP2C8 inhibition - 0.8579 85.79%
CYP inhibitory promiscuity - 0.8836 88.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6847 68.47%
Eye corrosion - 0.9432 94.32%
Eye irritation - 0.9309 93.09%
Skin irritation - 0.6318 63.18%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4370 43.70%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6935 69.35%
skin sensitisation - 0.6136 61.36%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.7375 73.75%
Nephrotoxicity + 0.5913 59.13%
Acute Oral Toxicity (c) III 0.6537 65.37%
Estrogen receptor binding + 0.9056 90.56%
Androgen receptor binding + 0.6256 62.56%
Thyroid receptor binding + 0.7318 73.18%
Glucocorticoid receptor binding + 0.6939 69.39%
Aromatase binding + 0.6734 67.34%
PPAR gamma + 0.5881 58.81%
Honey bee toxicity - 0.7987 79.87%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9069 90.69%

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
CHEMBL237 P41145 Kappa opioid receptor 91.10% 98.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.38% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.95% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.83% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.24% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.16% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 87.25% 95.58%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.47% 96.77%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.72% 85.30%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.63% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.30% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.95% 95.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.86% 95.50%
CHEMBL3012 Q13946 Phosphodiesterase 7A 82.62% 99.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.08% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.98% 97.09%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 81.97% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.39% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.83% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 80.74% 92.97%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.55% 96.21%

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.
Polycalymma stuartii

Cross-Links

Top
PubChem 13820249
LOTUS LTS0023924
wikiData Q105352994