(1S,2R,4S,6R,9R,10S,11S,13R,14S,15R,18S,20S)-13,18-dihydroxy-9,11,15-trimethyl-6-propan-2-yl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosane-7,21-dione
| Internal ID | 55093257-b31b-4074-96c9-f31e931efa1b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (1S,2R,4S,6R,9R,10S,11S,13R,14S,15R,18S,20S)-13,18-dihydroxy-9,11,15-trimethyl-6-propan-2-yl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosane-7,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O5/c1-13(2)25-20(30)8-14(3)23-22(32-25)11-17-16-10-19(29)18-9-15(28)6-7-26(18,4)24(16)21(31)12-27(17,23)5/h13-18,21-25,28,31H,6-12H2,1-5H3/t14-,15+,16+,17-,18-,21-,22+,23-,24-,25-,26+,27+/m1/s1 |
| InChI Key | ZQNYDKADAGQIHK-OQFAILRBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H42O5 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,6R,9R,10S,11S,13R,14S,15R,18S,20S)-13,18-dihydroxy-9,11,15-trimethyl-6-propan-2-yl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosane-7,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e8ecc310-7fcb-11ee-b984-1b3464113392.jpg "2D Structure of (1S,2R,4S,6R,9R,10S,11S,13R,14S,15R,18S,20S)-13,18-dihydroxy-9,11,15-trimethyl-6-propan-2-yl-5-oxapentacyclo[12.8.0.02,11.04,10.015,20]docosane-7,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.6880 | 68.80% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7383 | 73.83% |
| OATP2B1 inhibitior | - | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.8610 | 86.10% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | - | 0.5395 | 53.95% |
| P-glycoprotein inhibitior | - | 0.6625 | 66.25% |
| P-glycoprotein substrate | - | 0.5178 | 51.78% |
| CYP3A4 substrate | + | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.7468 | 74.68% |
| CYP3A4 inhibition | - | 0.7337 | 73.37% |
| CYP2C9 inhibition | - | 0.8285 | 82.85% |
| CYP2C19 inhibition | - | 0.8515 | 85.15% |
| CYP2D6 inhibition | - | 0.9624 | 96.24% |
| CYP1A2 inhibition | - | 0.7531 | 75.31% |
| CYP2C8 inhibition | - | 0.7612 | 76.12% |
| CYP inhibitory promiscuity | - | 0.9719 | 97.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | + | 0.5215 | 52.15% |
| Skin corrosion | - | 0.8985 | 89.85% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7031 | 70.31% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8016 | 80.16% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6493 | 64.93% |
| Acute Oral Toxicity (c) | III | 0.4797 | 47.97% |
| Estrogen receptor binding | + | 0.7101 | 71.01% |
| Androgen receptor binding | + | 0.7051 | 70.51% |
| Thyroid receptor binding | + | 0.5643 | 56.43% |
| Glucocorticoid receptor binding | + | 0.6762 | 67.62% |
| Aromatase binding | + | 0.6491 | 64.91% |
| PPAR gamma | - | 0.5762 | 57.62% |
| Honey bee toxicity | - | 0.7393 | 73.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9647 | 96.47% |
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 | 96.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.78% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.24% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.64% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.31% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.01% | 96.77% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.28% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.36% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.49% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.39% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.45% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.68% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.41% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.70% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.87% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.37% | 90.71% |
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 | 163024880 |
| LOTUS | LTS0245885 |
| wikiData | Q105381579 |