Spirotubipolide
| Internal ID | 769eb9b4-f0dd-4513-8044-bdd282ebecb7 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,3-dioxanes |
| IUPAC Name | [(1R,3'aS,4S,5S,7'aR)-6',7'a-dimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,3a-dihydro-1H-indene]-4'-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC2(CC3(CC2C(=C1)COC(=O)C)C4C(O4)OC3=O)C |
| SMILES (Isomeric) | CC1=C[C@]2(C[C@@]3(C[C@@H]2C(=C1)COC(=O)C)[C@H]4[C@H](O4)OC3=O)C |
| InChI | InChI=1S/C17H20O5/c1-9-4-11(7-20-10(2)18)12-6-17(8-16(12,3)5-9)13-14(21-13)22-15(17)19/h4-5,12-14H,6-8H2,1-3H3/t12-,13-,14-,16+,17+/m1/s1 |
| InChI Key | CASYRJOEEQJNGF-VJDWVQAOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H20O5 |
| Molecular Weight | 304.34 g/mol |
| Exact Mass | 304.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| CHEMBL522933 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | + | 0.6428 | 64.28% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7445 | 74.45% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6341 | 63.41% |
| P-glycoprotein inhibitior | - | 0.8138 | 81.38% |
| P-glycoprotein substrate | - | 0.7266 | 72.66% |
| CYP3A4 substrate | + | 0.6676 | 66.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.7470 | 74.70% |
| CYP2C9 inhibition | - | 0.7669 | 76.69% |
| CYP2C19 inhibition | - | 0.7740 | 77.40% |
| CYP2D6 inhibition | - | 0.8900 | 89.00% |
| CYP1A2 inhibition | - | 0.7327 | 73.27% |
| CYP2C8 inhibition | - | 0.7215 | 72.15% |
| CYP inhibitory promiscuity | - | 0.5906 | 59.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.6448 | 64.48% |
| Skin corrosion | - | 0.9409 | 94.09% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7190 | 71.90% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5443 | 54.43% |
| skin sensitisation | - | 0.7344 | 73.44% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7754 | 77.54% |
| Acute Oral Toxicity (c) | I | 0.4429 | 44.29% |
| Estrogen receptor binding | + | 0.7717 | 77.17% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | - | 0.4893 | 48.93% |
| Glucocorticoid receptor binding | + | 0.6572 | 65.72% |
| Aromatase binding | - | 0.6028 | 60.28% |
| PPAR gamma | + | 0.6531 | 65.31% |
| Honey bee toxicity | - | 0.8764 | 87.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 | 97.37% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.94% | 92.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.36% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.73% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.91% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.98% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.92% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.00% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.46% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.86% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.64% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.61% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.18% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.50% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.95% | 91.49% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.05% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.00% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44576226 |
| LOTUS | LTS0160674 |
| wikiData | Q104951894 |