Cyclodehydroisolubimin
| Internal ID | 5c5b8c17-8f54-463b-a76c-6c5c33ca2447 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (1S,3'R,5R,8R)-5-methyl-3'-prop-1-en-2-ylspiro[6-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-10(2)11-4-5-15(7-11)12-6-13(16)8-14(15,3)17-9-12/h11-12H,1,4-9H2,2-3H3/t11-,12-,14-,15-/m1/s1 |
| InChI Key | YHIWYGHFGRMQMO-QHSBEEBCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 25MN96861A |
| UNII-25MN96861A |
| 72055-93-7 |
| Spiro(cyclopentane-1,8'-(6)oxabicyclo(3.2.1)octan)-3'-one, 5'-methyl-3-(1-methylethenyl)-, (1R,1'S,3R,5'R)-rel-(-)- |
| Spiro(cyclopentane-1,8'-(6)oxabicyclo(3.2.1)octan)-3'-one, 5'-methyl-3-(1-methylethenyl)-, (1'alpha,5'alpha,8'S*(R*))-(-)- |
| CHEBI:196149 |
| Q27253980 |
| (1S,3'R,5R,8R)-5-methyl-3'-prop-1-en-2-ylspiro[6-oxabicyclo[3.2.1]octane-8,1'-cyclopentane]-3-one |
| SPIRO(CYCLOPENTANE-1,8'-(6)OXABICYCLO(3.2.1)OCTAN)-3'-ONE, 5'-METHYL-3-(1-METHYLETHENYL)-, (1'.ALPHA.,5'.ALPHA.,8'S*(R*))-(-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.7450 | 74.50% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4441 | 44.41% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.9175 | 91.75% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8690 | 86.90% |
| P-glycoprotein inhibitior | - | 0.9376 | 93.76% |
| P-glycoprotein substrate | - | 0.8006 | 80.06% |
| CYP3A4 substrate | + | 0.5791 | 57.91% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.7759 | 77.59% |
| CYP3A4 inhibition | - | 0.9106 | 91.06% |
| CYP2C9 inhibition | - | 0.8822 | 88.22% |
| CYP2C19 inhibition | - | 0.7289 | 72.89% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.5131 | 51.31% |
| CYP2C8 inhibition | - | 0.9005 | 90.05% |
| CYP inhibitory promiscuity | - | 0.9145 | 91.45% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5387 | 53.87% |
| Eye corrosion | - | 0.9381 | 93.81% |
| Eye irritation | + | 0.7593 | 75.93% |
| Skin irritation | - | 0.6161 | 61.61% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7308 | 73.08% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5912 | 59.12% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6558 | 65.58% |
| Acute Oral Toxicity (c) | III | 0.6727 | 67.27% |
| Estrogen receptor binding | + | 0.5489 | 54.89% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7416 | 74.16% |
| Glucocorticoid receptor binding | + | 0.5566 | 55.66% |
| Aromatase binding | + | 0.5413 | 54.13% |
| PPAR gamma | - | 0.6346 | 63.46% |
| Honey bee toxicity | - | 0.8523 | 85.23% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 96.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.43% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.98% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.46% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.03% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.69% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.58% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.49% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.39% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.02% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 119025632 |
| LOTUS | LTS0265586 |
| wikiData | Q27253980 |