[(1S,3R,4aS,6S,6aR,7S,10aS,10bS)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
| Internal ID | 27cbbabd-f98f-4abb-8d10-88e737f968ea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,3R,4aS,6S,6aR,7S,10aS,10bS)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O8/c1-17-20(31)11-12-21-27(17,4)22(36-25(33)19-9-7-6-8-10-19)13-26(3)28(21,5)23(35-18(2)30)14-29(37-26)15-24(32)34-16-29/h6-10,17,21-23H,11-16H2,1-5H3/t17-,21+,22+,23+,26+,27+,28+,29-/m1/s1 |
| InChI Key | XDXHLLRNZWVGPH-JOQVPWPDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H36O8 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4aS,6S,6aR,7S,10aS,10bS)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/190ce000-7fde-11ee-8b76-65c08dda7ee6.jpg "2D Structure of [(1S,3R,4aS,6S,6aR,7S,10aS,10bS)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | - | 0.6709 | 67.09% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8040 | 80.40% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8586 | 85.86% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | + | 0.8508 | 85.08% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6762 | 67.62% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.7290 | 72.90% |
| CYP2C9 inhibition | - | 0.9035 | 90.35% |
| CYP2C19 inhibition | - | 0.8405 | 84.05% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.7772 | 77.72% |
| CYP2C8 inhibition | + | 0.7845 | 78.45% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5798 | 57.98% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9078 | 90.78% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8303 | 83.03% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9198 | 91.98% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5947 | 59.47% |
| Acute Oral Toxicity (c) | III | 0.4466 | 44.66% |
| Estrogen receptor binding | + | 0.8701 | 87.01% |
| Androgen receptor binding | + | 0.6708 | 67.08% |
| Thyroid receptor binding | + | 0.6533 | 65.33% |
| Glucocorticoid receptor binding | + | 0.8532 | 85.32% |
| Aromatase binding | + | 0.7599 | 75.99% |
| PPAR gamma | + | 0.6869 | 68.69% |
| Honey bee toxicity | - | 0.8105 | 81.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9842 | 98.42% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.21% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.65% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.47% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.39% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.26% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.49% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.03% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.78% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 84.87% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.91% | 83.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.22% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.73% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.20% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.16% | 96.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.10% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.25% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.24% | 91.49% |
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 | 10601842 |
| LOTUS | LTS0021187 |
| wikiData | Q105326116 |