(3S,3aS,6aR,9aR,9bS)-3-[[(3S,3aS,6Z,10Z,11aS)-6,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
| Internal ID | fe5fe47b-4b1d-41c7-afdb-b0c8454546e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (3S,3aS,6aR,9aR,9bS)-3-[[(3S,3aS,6Z,10Z,11aS)-6,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O5/c1-18-7-6-8-19(2)15-27-24(12-9-18)25(30(34)36-27)17-32(16-22(5)33)26-14-11-20(3)23-13-10-21(4)28(23)29(26)37-31(32)35/h7,15,23-29H,3-4,6,8-14,16-17H2,1-2,5H3/b18-7-,19-15-/t23-,24-,25-,26+,27+,28-,29-,32+/m0/s1 |
| InChI Key | RAIJJHURLMJTBQ-JWQBYJPESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C32H42O5 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 6.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,3aS,6aR,9aR,9bS)-3-[[(3S,3aS,6Z,10Z,11aS)-6,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/453610e0-8637-11ee-9fa0-5f23d7c04bbe.jpg "2D Structure of (3S,3aS,6aR,9aR,9bS)-3-[[(3S,3aS,6Z,10Z,11aS)-6,10-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-6,9-dimethylidene-3-(2-oxopropyl)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.7316 | 73.16% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6199 | 61.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.8667 | 86.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9769 | 97.69% |
| P-glycoprotein inhibitior | + | 0.7718 | 77.18% |
| P-glycoprotein substrate | - | 0.5093 | 50.93% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8510 | 85.10% |
| CYP3A4 inhibition | - | 0.7480 | 74.80% |
| CYP2C9 inhibition | - | 0.8883 | 88.83% |
| CYP2C19 inhibition | - | 0.8767 | 87.67% |
| CYP2D6 inhibition | - | 0.9496 | 94.96% |
| CYP1A2 inhibition | + | 0.5817 | 58.17% |
| CYP2C8 inhibition | + | 0.5614 | 56.14% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6099 | 60.99% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.8940 | 89.40% |
| Skin irritation | + | 0.5095 | 50.95% |
| Skin corrosion | - | 0.8818 | 88.18% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6211 | 62.11% |
| skin sensitisation | - | 0.7073 | 70.73% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6168 | 61.68% |
| Acute Oral Toxicity (c) | III | 0.6204 | 62.04% |
| Estrogen receptor binding | + | 0.7740 | 77.40% |
| Androgen receptor binding | + | 0.7071 | 70.71% |
| Thyroid receptor binding | - | 0.5989 | 59.89% |
| Glucocorticoid receptor binding | + | 0.7504 | 75.04% |
| Aromatase binding | + | 0.6277 | 62.77% |
| PPAR gamma | + | 0.5830 | 58.30% |
| Honey bee toxicity | - | 0.7721 | 77.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 97.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.96% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.29% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.02% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 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 | 163014407 |
| LOTUS | LTS0174364 |
| wikiData | Q105232640 |