Methyl 15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate
| Internal ID | 4b71c5c2-49e3-48c0-a018-62b1d33e9d5e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl 15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O9/c1-13-11-16-24(5,28(22(33)35-8)20(31)26(7,34)19(30)25(13,28)6)12-15-18-23(3,4)17(36-14(2)29)9-10-27(16,18)21(32)37-15/h11,15,17-18,34H,1,9-10,12H2,2-8H3 |
| InChI Key | PJBZWVDHHJBMHH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O9 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/094753e0-839b-11ee-8211-21befa1e654d.jpg "2D Structure of Methyl 15-acetyloxy-7-hydroxy-5,7,10,14,14-pentamethyl-4-methylidene-6,8,18-trioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadec-2-ene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.7071 | 70.71% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6983 | 69.83% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8516 | 85.16% |
| OATP1B3 inhibitior | + | 0.7928 | 79.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.8097 | 80.97% |
| P-glycoprotein inhibitior | + | 0.6975 | 69.75% |
| P-glycoprotein substrate | - | 0.5757 | 57.57% |
| CYP3A4 substrate | + | 0.7010 | 70.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.6247 | 62.47% |
| CYP2C9 inhibition | - | 0.7471 | 74.71% |
| CYP2C19 inhibition | - | 0.8133 | 81.33% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.5541 | 55.41% |
| CYP2C8 inhibition | + | 0.4739 | 47.39% |
| CYP inhibitory promiscuity | - | 0.9340 | 93.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5260 | 52.60% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.8805 | 88.05% |
| Skin irritation | - | 0.5597 | 55.97% |
| Skin corrosion | - | 0.8967 | 89.67% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5964 | 59.64% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5342 | 53.42% |
| skin sensitisation | - | 0.7659 | 76.59% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7054 | 70.54% |
| Acute Oral Toxicity (c) | III | 0.4365 | 43.65% |
| Estrogen receptor binding | + | 0.7596 | 75.96% |
| Androgen receptor binding | + | 0.7365 | 73.65% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | + | 0.7614 | 76.14% |
| Aromatase binding | + | 0.7525 | 75.25% |
| PPAR gamma | + | 0.6496 | 64.96% |
| Honey bee toxicity | - | 0.6910 | 69.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.97% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.70% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.23% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.81% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 88.41% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.39% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.30% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.92% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.78% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.63% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.07% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.03% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.30% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.12% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.52% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
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 | 73821860 |
| LOTUS | LTS0016479 |
| wikiData | Q105209870 |