(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-acetoxy-15-benzoyloxylathyra-6,12-dien-5-ol-14-one
| Internal ID | 8af8aa8f-d345-4f7e-9505-cba8a9523b78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,3E,5R,7S,9Z,11R,12S,13S,14S)-13-acetyloxy-11-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C)C(C(=CCC3C(C3(C)C)C=C(C2=O)C)C)O)OC(=O)C4=CC=CC=C4 |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](/C(=C\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)/C)O)OC(=O)C4=CC=CC=C4 |
| InChI | InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)25(34-19(4)30)23(29)24(16)31/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23-,24-,25-,29+/m0/s1 |
| InChI Key | MZSLFIHMXSUKAF-JAQVJURHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O6 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:67700 |
| Q27136173 |
| (1aR,2E,4aR,6S,7S,7aS,9Z,11aS)-7-(acetyloxy)-8-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,8,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | - | 0.6190 | 61.90% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7316 | 73.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8731 | 87.31% |
| OATP1B3 inhibitior | + | 0.8544 | 85.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9312 | 93.12% |
| P-glycoprotein inhibitior | + | 0.8429 | 84.29% |
| P-glycoprotein substrate | + | 0.5142 | 51.42% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.6534 | 65.34% |
| CYP2C9 inhibition | - | 0.7371 | 73.71% |
| CYP2C19 inhibition | - | 0.7396 | 73.96% |
| CYP2D6 inhibition | - | 0.9218 | 92.18% |
| CYP1A2 inhibition | - | 0.5872 | 58.72% |
| CYP2C8 inhibition | + | 0.5234 | 52.34% |
| CYP inhibitory promiscuity | - | 0.8102 | 81.02% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5122 | 51.22% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | - | 0.5527 | 55.27% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6918 | 69.18% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5658 | 56.58% |
| skin sensitisation | - | 0.5723 | 57.23% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6396 | 63.96% |
| Acute Oral Toxicity (c) | III | 0.4337 | 43.37% |
| Estrogen receptor binding | + | 0.7417 | 74.17% |
| Androgen receptor binding | + | 0.6665 | 66.65% |
| Thyroid receptor binding | + | 0.6134 | 61.34% |
| Glucocorticoid receptor binding | + | 0.7307 | 73.07% |
| Aromatase binding | + | 0.5712 | 57.12% |
| PPAR gamma | + | 0.6771 | 67.71% |
| Honey bee toxicity | - | 0.7274 | 72.74% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 96.45% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.60% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.90% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.36% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.40% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.24% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.86% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.60% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.45% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.02% | 91.49% |
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compound!
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