Spirosorbicillinol B
| Internal ID | 142aba68-3fcf-4f62-ade8-b597ac4b79f5 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,4-dioxanes |
| IUPAC Name | methyl (2R,4aR,5S,5'S,8'Z,8aR)-5,5'-dihydroxy-8'-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1',5'-dimethyl-3,6',7'-trioxospiro[4a,5,8,8a-tetrahydro-1,4-benzodioxine-2,2'-bicyclo[2.2.2]octane]-7-carboxylate |
| SMILES (Canonical) | CC=CC=CC(=C1C2CC3(C(=O)OC4C(O3)CC(=CC4O)C(=O)OC)C(C1=O)(C(=O)C2(C)O)C)O |
| SMILES (Isomeric) | C/C=C/C=C/C(=C/1\C2C[C@]3(C(=O)O[C@H]4[C@H](O3)CC(=C[C@@H]4O)C(=O)OC)C(C1=O)(C(=O)[C@@]2(C)O)C)/O |
| InChI | InChI=1S/C25H28O10/c1-5-6-7-8-14(26)17-13-11-25(23(2,19(17)28)21(30)24(13,3)32)22(31)34-18-15(27)9-12(20(29)33-4)10-16(18)35-25/h5-9,13,15-16,18,26-27,32H,10-11H2,1-4H3/b6-5+,8-7+,17-14-/t13?,15-,16+,18+,23?,24-,25-/m0/s1 |
| InChI Key | UERHKENXDNOUAG-DCNJXBJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O10 |
| Molecular Weight | 488.50 g/mol |
| Exact Mass | 488.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.77 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9441 | 94.41% |
| Caco-2 | - | 0.7318 | 73.18% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6792 | 67.92% |
| OATP2B1 inhibitior | - | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.8360 | 83.60% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8594 | 85.94% |
| P-glycoprotein inhibitior | + | 0.6847 | 68.47% |
| P-glycoprotein substrate | + | 0.5346 | 53.46% |
| CYP3A4 substrate | + | 0.6858 | 68.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8923 | 89.23% |
| CYP3A4 inhibition | - | 0.9426 | 94.26% |
| CYP2C9 inhibition | - | 0.9417 | 94.17% |
| CYP2C19 inhibition | - | 0.9248 | 92.48% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.8710 | 87.10% |
| CYP2C8 inhibition | + | 0.5665 | 56.65% |
| CYP inhibitory promiscuity | - | 0.9332 | 93.32% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5469 | 54.69% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9398 | 93.98% |
| Skin irritation | - | 0.6138 | 61.38% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6130 | 61.30% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8079 | 80.79% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7286 | 72.86% |
| Acute Oral Toxicity (c) | I | 0.3588 | 35.88% |
| Estrogen receptor binding | + | 0.6875 | 68.75% |
| Androgen receptor binding | + | 0.6937 | 69.37% |
| Thyroid receptor binding | + | 0.5780 | 57.80% |
| Glucocorticoid receptor binding | + | 0.7630 | 76.30% |
| Aromatase binding | + | 0.6415 | 64.15% |
| PPAR gamma | + | 0.6491 | 64.91% |
| Honey bee toxicity | - | 0.7362 | 73.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5350 | 53.50% |
| Fish aquatic toxicity | + | 0.9015 | 90.15% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.04% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.16% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.64% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.00% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.89% | 85.30% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.78% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.95% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.88% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.18% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.13% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.17% | 91.07% |
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.
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| There are no matching plants. |
| PubChem | 139584550 |
| LOTUS | LTS0211436 |
| wikiData | Q77371282 |