3,8-Dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-21-one
| Internal ID | 31a9c5a4-e5f1-46dd-a091-eb3dbbe60f2a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives |
| IUPAC Name | 3,8-dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-21-one |
| SMILES (Canonical) | CC1CC2(C3(C4C(O2)CC5C4(CC(C6C5CCC7C6(CCC(C7)O)C)O)C(=O)O3)C)OC1(C)C |
| SMILES (Isomeric) | CC1CC2(C3(C4C(O2)CC5C4(CC(C6C5CCC7C6(CCC(C7)O)C)O)C(=O)O3)C)OC1(C)C |
| InChI | InChI=1S/C28H42O6/c1-14-12-28(34-24(14,2)3)26(5)22-20(32-28)11-18-17-7-6-15-10-16(29)8-9-25(15,4)21(17)19(30)13-27(18,22)23(31)33-26/h14-22,29-30H,6-13H2,1-5H3 |
| InChI Key | ISARPXXEGLBOLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O6 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,8-Dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-21-one](https://plantaedb.com/storage/docs/compounds/2023/11/9691f180-8576-11ee-8582-e592db6072bd.jpg "2D Structure of 3,8-Dihydroxy-2',2',3',5,19-pentamethylspiro[17,20-dioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosane-18,5'-oxolane]-21-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.6582 | 65.82% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7607 | 76.07% |
| OATP2B1 inhibitior | - | 0.7192 | 71.92% |
| OATP1B1 inhibitior | + | 0.8695 | 86.95% |
| OATP1B3 inhibitior | + | 0.8295 | 82.95% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | - | 0.5498 | 54.98% |
| P-glycoprotein inhibitior | - | 0.5498 | 54.98% |
| P-glycoprotein substrate | + | 0.6451 | 64.51% |
| CYP3A4 substrate | + | 0.7372 | 73.72% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8199 | 81.99% |
| CYP3A4 inhibition | - | 0.7933 | 79.33% |
| CYP2C9 inhibition | - | 0.9004 | 90.04% |
| CYP2C19 inhibition | - | 0.8746 | 87.46% |
| CYP2D6 inhibition | - | 0.9695 | 96.95% |
| CYP1A2 inhibition | - | 0.8020 | 80.20% |
| CYP2C8 inhibition | + | 0.4592 | 45.92% |
| CYP inhibitory promiscuity | - | 0.9706 | 97.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5022 | 50.22% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9369 | 93.69% |
| Skin irritation | + | 0.5596 | 55.96% |
| Skin corrosion | - | 0.8752 | 87.52% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4687 | 46.87% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8512 | 85.12% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5431 | 54.31% |
| Acute Oral Toxicity (c) | I | 0.4439 | 44.39% |
| Estrogen receptor binding | + | 0.8207 | 82.07% |
| Androgen receptor binding | + | 0.7433 | 74.33% |
| Thyroid receptor binding | + | 0.6137 | 61.37% |
| Glucocorticoid receptor binding | + | 0.7510 | 75.10% |
| Aromatase binding | + | 0.7558 | 75.58% |
| PPAR gamma | + | 0.5680 | 56.80% |
| Honey bee toxicity | - | 0.7270 | 72.70% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9630 | 96.30% |
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 | 95.72% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.04% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.69% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.53% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.05% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.01% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.18% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.68% | 85.14% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 85.87% | 98.46% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.04% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.32% | 99.23% |
| CHEMBL3137261 | O14744 | PRMT5/MEP50 complex | 82.18% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.10% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837350 |
| LOTUS | LTS0091832 |
| wikiData | Q105119363 |