(3aR,4R,5E,9S,10Z,11aR)-9-[[(3S,3aR,4S,5E,9R,10Z,11aR)-4,9-dihydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one
| Internal ID | 86f571c7-285c-47f6-ac4a-962f9ee9b608 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (3aR,4R,5E,9S,10Z,11aR)-9-[[(3S,3aR,4S,5E,9R,10Z,11aR)-4,9-dihydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O7/c1-15-6-8-20(17(3)12-25-27(23(32)10-15)19(5)29(34)36-25)14-21-28-24(33)11-16(2)7-9-22(31)18(4)13-26(28)37-30(21)35/h10-13,20-28,31-33H,5-9,14H2,1-4H3/b15-10+,16-11+,17-12-,18-13-/t20-,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 |
| InChI Key | UPUCZQWCCLUQMO-NWZHILLVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O7 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3aR,4R,5E,9S,10Z,11aR)-9-[[(3S,3aR,4S,5E,9R,10Z,11aR)-4,9-dihydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a1a5f9c0-853f-11ee-9a83-c357a08420d2.jpg "2D Structure of (3aR,4R,5E,9S,10Z,11aR)-9-[[(3S,3aR,4S,5E,9R,10Z,11aR)-4,9-dihydroxy-6,10-dimethyl-2-oxo-3a,4,7,8,9,11a-hexahydro-3H-cyclodeca[b]furan-3-yl]methyl]-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | - | 0.7730 | 77.30% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6387 | 63.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9060 | 90.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8914 | 89.14% |
| P-glycoprotein inhibitior | + | 0.6353 | 63.53% |
| P-glycoprotein substrate | - | 0.7112 | 71.12% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | + | 0.5441 | 54.41% |
| CYP2C9 inhibition | - | 0.8536 | 85.36% |
| CYP2C19 inhibition | - | 0.8712 | 87.12% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6413 | 64.13% |
| CYP2C8 inhibition | - | 0.7278 | 72.78% |
| CYP inhibitory promiscuity | - | 0.9391 | 93.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4961 | 49.61% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.8870 | 88.70% |
| Ames mutagenesis | - | 0.6414 | 64.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8282 | 82.82% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | II | 0.4069 | 40.69% |
| Estrogen receptor binding | + | 0.7043 | 70.43% |
| Androgen receptor binding | + | 0.6308 | 63.08% |
| Thyroid receptor binding | - | 0.5115 | 51.15% |
| Glucocorticoid receptor binding | + | 0.7028 | 70.28% |
| Aromatase binding | - | 0.5231 | 52.31% |
| PPAR gamma | + | 0.5414 | 54.14% |
| Honey bee toxicity | - | 0.7952 | 79.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9781 | 97.81% |
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 | 93.25% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.94% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.65% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.62% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.43% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.18% | 91.76% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.85% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163029169 |
| LOTUS | LTS0068644 |
| wikiData | Q105276994 |