4-O-[7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate
| Internal ID | 15024177-04a4-48d8-af9f-dfc67de355f8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | 4-O-[7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate |
| SMILES (Canonical) | CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)OC(=O)CCC(=O)OC |
| SMILES (Isomeric) | CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)OC(=O)CCC(=O)OC |
| InChI | InChI=1S/C29H38O7/c1-27-12-10-19(35-26(32)9-8-24(30)33-3)14-18(27)5-6-21-20(27)11-13-28(2)22(15-23-29(21,28)36-23)17-4-7-25(31)34-16-17/h4,7,16,18-23H,5-6,8-15H2,1-3H3 |
| InChI Key | RBTMBRKPCGKZOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O7 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 4-O-[7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/14303680-81a4-11ee-a7b1-bf947dec0a72.jpg "2D Structure of 4-O-[7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] 1-O-methyl butanedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9808 | 98.08% |
| Caco-2 | - | 0.7308 | 73.08% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8015 | 80.15% |
| OATP2B1 inhibitior | - | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.7921 | 79.21% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9269 | 92.69% |
| P-glycoprotein inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein substrate | - | 0.6135 | 61.35% |
| CYP3A4 substrate | + | 0.7377 | 73.77% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | + | 0.5310 | 53.10% |
| CYP2C9 inhibition | - | 0.8104 | 81.04% |
| CYP2C19 inhibition | - | 0.8475 | 84.75% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.8460 | 84.60% |
| CYP2C8 inhibition | + | 0.5097 | 50.97% |
| CYP inhibitory promiscuity | - | 0.7682 | 76.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6544 | 65.44% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.7439 | 74.39% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8164 | 81.64% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9032 | 90.32% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5978 | 59.78% |
| Acute Oral Toxicity (c) | III | 0.4938 | 49.38% |
| Estrogen receptor binding | + | 0.8599 | 85.99% |
| Androgen receptor binding | + | 0.7318 | 73.18% |
| Thyroid receptor binding | - | 0.5218 | 52.18% |
| Glucocorticoid receptor binding | + | 0.8502 | 85.02% |
| Aromatase binding | + | 0.7626 | 76.26% |
| PPAR gamma | + | 0.6809 | 68.09% |
| Honey bee toxicity | - | 0.7590 | 75.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 99.13% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.22% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.09% | 83.82% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 93.35% | 94.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.62% | 85.14% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.44% | 92.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.26% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.14% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.99% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.64% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 84.82% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.86% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.26% | 82.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.11% | 97.28% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.50% | 98.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.21% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.53% | 90.00% |
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 | 162954495 |
| LOTUS | LTS0251534 |
| wikiData | Q105233344 |