[(1R,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] 3-oxobutanoate
| Internal ID | dd6b51f5-acc0-4f7c-956f-985636a3a46b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1R,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] 3-oxobutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O10/c1-16(2)11-26(37-20(6)32)29(38-21(7)33)25-15-36-30(39-22(8)34)28-18(4)13-23(40-27(35)14-19(5)31)12-17(3)9-10-24(25)28/h11-12,15,23-24,26,28-30H,4,9-10,13-14H2,1-3,5-8H3/b17-12+/t23-,24+,26-,28-,29-,30+/m0/s1 |
| InChI Key | SCYKWQPQSLLVHA-NJTIVEHCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40O10 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(1R,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] 3-oxobutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/faf2c5d0-8299-11ee-8612-21e0810984ee.jpg "2D Structure of [(1R,4aS,7E,9R,11aR)-1-acetyloxy-4-[(1S,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] 3-oxobutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9731 | 97.31% |
| Caco-2 | - | 0.7451 | 74.51% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6376 | 63.76% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.8371 | 83.71% |
| OATP1B3 inhibitior | + | 0.8507 | 85.07% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9507 | 95.07% |
| P-glycoprotein inhibitior | + | 0.8699 | 86.99% |
| P-glycoprotein substrate | + | 0.5682 | 56.82% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 0.5881 | 58.81% |
| CYP2D6 substrate | - | 0.8581 | 85.81% |
| CYP3A4 inhibition | - | 0.6978 | 69.78% |
| CYP2C9 inhibition | - | 0.8179 | 81.79% |
| CYP2C19 inhibition | - | 0.6190 | 61.90% |
| CYP2D6 inhibition | - | 0.9092 | 90.92% |
| CYP1A2 inhibition | - | 0.6293 | 62.93% |
| CYP2C8 inhibition | + | 0.6270 | 62.70% |
| CYP inhibitory promiscuity | - | 0.8966 | 89.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6868 | 68.68% |
| Eye corrosion | - | 0.9552 | 95.52% |
| Eye irritation | - | 0.8920 | 89.20% |
| Skin irritation | - | 0.6227 | 62.27% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5473 | 54.73% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5191 | 51.91% |
| skin sensitisation | - | 0.6965 | 69.65% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6470 | 64.70% |
| Estrogen receptor binding | + | 0.7412 | 74.12% |
| Androgen receptor binding | + | 0.6273 | 62.73% |
| Thyroid receptor binding | - | 0.4924 | 49.24% |
| Glucocorticoid receptor binding | + | 0.8596 | 85.96% |
| Aromatase binding | + | 0.5290 | 52.90% |
| PPAR gamma | + | 0.6813 | 68.13% |
| Honey bee toxicity | - | 0.7155 | 71.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9686 | 96.86% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.85% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.41% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.76% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.31% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.85% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.49% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.02% | 94.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.28% | 89.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.41% | 86.33% |
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 | 163079085 |
| LOTUS | LTS0251028 |
| wikiData | Q105250497 |