Methyl 6,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
| Internal ID | 8b897199-22c1-406a-b588-541cc7cf4838 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl 6,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate |
| SMILES (Canonical) | CC1=CC2C(CC3C4C2(CCC(C4(C)C)OC(=O)C)C(=O)O3)(C5(C1(C(=C(C5=O)C)OC(=O)C)C)C(=O)OC)C |
| SMILES (Isomeric) | CC1=CC2C(CC3C4C2(CCC(C4(C)C)OC(=O)C)C(=O)O3)(C5(C1(C(=C(C5=O)C)OC(=O)C)C)C(=O)OC)C |
| InChI | InChI=1S/C30H38O9/c1-14-12-19-27(7,30(25(35)36-9)22(33)15(2)23(28(14,30)8)38-17(4)32)13-18-21-26(5,6)20(37-16(3)31)10-11-29(19,21)24(34)39-18/h12,18-21H,10-11,13H2,1-9H3 |
| InChI Key | LYZBBEASIKBUHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38O9 |
| Molecular Weight | 542.60 g/mol |
| Exact Mass | 542.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 6,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/3330e160-815e-11ee-8461-e95d9ffd830a.jpg "2D Structure of Methyl 6,15-diacetyloxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.6492 | 64.92% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6913 | 69.13% |
| OATP2B1 inhibitior | - | 0.7191 | 71.91% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | + | 0.8248 | 82.48% |
| P-glycoprotein substrate | - | 0.5798 | 57.98% |
| CYP3A4 substrate | + | 0.7093 | 70.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8893 | 88.93% |
| CYP3A4 inhibition | - | 0.7441 | 74.41% |
| CYP2C9 inhibition | - | 0.7886 | 78.86% |
| CYP2C19 inhibition | - | 0.7776 | 77.76% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.6277 | 62.77% |
| CYP2C8 inhibition | + | 0.5851 | 58.51% |
| CYP inhibitory promiscuity | - | 0.8401 | 84.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5650 | 56.50% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8535 | 85.35% |
| Skin irritation | - | 0.6075 | 60.75% |
| Skin corrosion | - | 0.8843 | 88.43% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.7233 | 72.33% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8203 | 82.03% |
| Acute Oral Toxicity (c) | III | 0.4368 | 43.68% |
| Estrogen receptor binding | + | 0.8216 | 82.16% |
| Androgen receptor binding | + | 0.7242 | 72.42% |
| Thyroid receptor binding | + | 0.6836 | 68.36% |
| Glucocorticoid receptor binding | + | 0.8346 | 83.46% |
| Aromatase binding | + | 0.7484 | 74.84% |
| PPAR gamma | + | 0.7444 | 74.44% |
| Honey bee toxicity | - | 0.6527 | 65.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 97.14% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.08% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.91% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.41% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.02% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.22% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.47% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.04% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.78% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.40% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.27% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.07% | 96.43% |
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 | 73087908 |
| LOTUS | LTS0032323 |
| wikiData | Q105159688 |