(1R,2S,4S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,20-dione
| Internal ID | 4b087c28-83a2-4fc7-a091-1abbf67c22c9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1R,2S,4S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,20-dione |
| SMILES (Canonical) | CC1CC(=O)OC2C1C3(CC(C4C(C3C2)CC(=O)C5C4(CCC(C5)O)C)O)C |
| SMILES (Isomeric) | C[C@@H]1CC(=O)O[C@@H]2[C@@H]1[C@]3(C[C@H]([C@H]4[C@@H]([C@@H]3C2)CC(=O)[C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C |
| InChI | InChI=1S/C23H34O5/c1-11-6-19(27)28-18-9-14-13-8-16(25)15-7-12(24)4-5-22(15,2)21(13)17(26)10-23(14,3)20(11)18/h11-15,17-18,20-21,24,26H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,17-,18+,20-,21-,22+,23+/m1/s1 |
| InChI Key | KBMHBZPVMGJISK-XOLKQWSPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O5 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/b8e66530-86fe-11ee-883a-d34d9005aac3.jpg "2D Structure of (1R,2S,4S,8R,9S,10S,12R,13S,14R,17S,19S)-12,17-dihydroxy-8,10,14-trimethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9580 | 95.80% |
| Caco-2 | - | 0.5811 | 58.11% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7484 | 74.84% |
| OATP2B1 inhibitior | - | 0.8645 | 86.45% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | + | 0.8767 | 87.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.5113 | 51.13% |
| P-glycoprotein inhibitior | - | 0.7050 | 70.50% |
| P-glycoprotein substrate | - | 0.5978 | 59.78% |
| CYP3A4 substrate | + | 0.7205 | 72.05% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.8269 | 82.69% |
| CYP3A4 inhibition | - | 0.8759 | 87.59% |
| CYP2C9 inhibition | - | 0.9388 | 93.88% |
| CYP2C19 inhibition | - | 0.9579 | 95.79% |
| CYP2D6 inhibition | - | 0.9697 | 96.97% |
| CYP1A2 inhibition | - | 0.8117 | 81.17% |
| CYP2C8 inhibition | - | 0.6836 | 68.36% |
| CYP inhibitory promiscuity | - | 0.9906 | 99.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7247 | 72.47% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9643 | 96.43% |
| Skin irritation | + | 0.5105 | 51.05% |
| Skin corrosion | - | 0.8898 | 88.98% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6302 | 63.02% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8664 | 86.64% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6015 | 60.15% |
| Acute Oral Toxicity (c) | III | 0.5556 | 55.56% |
| Estrogen receptor binding | + | 0.8104 | 81.04% |
| Androgen receptor binding | + | 0.6808 | 68.08% |
| Thyroid receptor binding | + | 0.6959 | 69.59% |
| Glucocorticoid receptor binding | + | 0.8255 | 82.55% |
| Aromatase binding | + | 0.6586 | 65.86% |
| PPAR gamma | - | 0.6982 | 69.82% |
| Honey bee toxicity | - | 0.7541 | 75.41% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9244 | 92.44% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.72% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.93% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.59% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.40% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.26% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.89% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.35% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.97% | 96.43% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.68% | 98.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.20% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.02% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.41% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.67% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.56% | 96.77% |
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 | 162988910 |
| LOTUS | LTS0063050 |
| wikiData | Q105138341 |