(-)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3,15-dibenzoyloxy-5,6-epoxylathyr-12-en-14-one
| Internal ID | ac59a0e7-0c2d-4095-bf26-4156bbbdda7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-benzoyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H38O6/c1-20-18-25-24(32(25,3)4)16-17-33(5)29(39-33)26-27(38-30(36)22-12-8-6-9-13-22)21(2)19-34(26,28(20)35)40-31(37)23-14-10-7-11-15-23/h6-15,18,21,24-27,29H,16-17,19H2,1-5H3/b20-18+/t21-,24-,25+,26+,27-,29+,33+,34+/m0/s1 |
| InChI Key | KIJAQQYGTDMBNC-YPVIEUOTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H38O6 |
| Molecular Weight | 542.70 g/mol |
| Exact Mass | 542.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEBI:67691 |
| Q27136164 |
| (1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-3,6,8,8,10a-pentamethyl-5-oxo-1a,1b,2,3,4,5,7a,8,8a,9,10,10a-dodecahydro-4aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxirene-2,4a-diyl dibenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.6950 | 69.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6403 | 64.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8672 | 86.72% |
| OATP1B3 inhibitior | + | 0.9005 | 90.05% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9917 | 99.17% |
| P-glycoprotein inhibitior | + | 0.9347 | 93.47% |
| P-glycoprotein substrate | - | 0.6001 | 60.01% |
| CYP3A4 substrate | + | 0.7155 | 71.55% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | + | 0.5161 | 51.61% |
| CYP2C9 inhibition | - | 0.7013 | 70.13% |
| CYP2C19 inhibition | - | 0.6471 | 64.71% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.6767 | 67.67% |
| CYP inhibitory promiscuity | - | 0.6768 | 67.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5251 | 52.51% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.6379 | 63.79% |
| Skin corrosion | - | 0.9076 | 90.76% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8821 | 88.21% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5340 | 53.40% |
| skin sensitisation | - | 0.6670 | 66.70% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6954 | 69.54% |
| Acute Oral Toxicity (c) | III | 0.4810 | 48.10% |
| Estrogen receptor binding | + | 0.7775 | 77.75% |
| Androgen receptor binding | + | 0.7218 | 72.18% |
| Thyroid receptor binding | + | 0.7091 | 70.91% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | + | 0.6200 | 62.00% |
| PPAR gamma | + | 0.7598 | 75.98% |
| Honey bee toxicity | - | 0.7566 | 75.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 96.91% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.70% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.34% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.64% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.29% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.89% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.35% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.82% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.30% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.40% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.56% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.73% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.19% | 94.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.12% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.53% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.20% | 100.00% |
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compound!
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