[6,9-Dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate
| Internal ID | ee3d073b-e1ae-4323-b2a3-b1f764d8be97 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [6,9-dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O6/c1-16(2)6-9-24-28(5,33)25-23(34-17(3)30)15-22-20-8-7-18-14-19(31)10-12-27(18,4)21(20)11-13-29(22,25)26(32)35-24/h14,16,20-26,32-33H,6-13,15H2,1-5H3 |
| InChI Key | VWGIEEDSRUGOLL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O6 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [6,9-Dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/44f090a0-8557-11ee-bbbc-ef29a35e5ef5.jpg "2D Structure of [6,9-Dihydroxy-6,14-dimethyl-7-(3-methylbutyl)-17-oxo-8-oxapentacyclo[11.8.0.02,10.05,10.014,19]henicos-18-en-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | - | 0.6202 | 62.02% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8253 | 82.53% |
| OATP2B1 inhibitior | - | 0.7258 | 72.58% |
| OATP1B1 inhibitior | + | 0.8868 | 88.68% |
| OATP1B3 inhibitior | - | 0.4714 | 47.14% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5282 | 52.82% |
| BSEP inhibitior | + | 0.9448 | 94.48% |
| P-glycoprotein inhibitior | + | 0.6355 | 63.55% |
| P-glycoprotein substrate | + | 0.5992 | 59.92% |
| CYP3A4 substrate | + | 0.7481 | 74.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8973 | 89.73% |
| CYP3A4 inhibition | - | 0.7093 | 70.93% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.8644 | 86.44% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | - | 0.6791 | 67.91% |
| CYP2C8 inhibition | - | 0.6190 | 61.90% |
| CYP inhibitory promiscuity | - | 0.8450 | 84.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6574 | 65.74% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | + | 0.5862 | 58.62% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3888 | 38.88% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.8465 | 84.65% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8384 | 83.84% |
| Acute Oral Toxicity (c) | IV | 0.3204 | 32.04% |
| Estrogen receptor binding | + | 0.8012 | 80.12% |
| Androgen receptor binding | + | 0.7788 | 77.88% |
| Thyroid receptor binding | + | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | + | 0.7864 | 78.64% |
| Aromatase binding | + | 0.7398 | 73.98% |
| PPAR gamma | + | 0.6903 | 69.03% |
| Honey bee toxicity | - | 0.7300 | 73.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9928 | 99.28% |
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 | 99.18% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.71% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.25% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.21% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.36% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.03% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.93% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.93% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.09% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.84% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.75% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.83% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.71% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.29% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.28% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.58% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.31% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.53% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.53% | 85.30% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.51% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052392 |
| LOTUS | LTS0018257 |
| wikiData | Q105298065 |