(+)-(12E,2S,3S,4R,5R,6R,9S,11S,15R)-3-cinnamoyloxy-5,6-epoxylathyr-12-en-15-ol-14-one
| Internal ID | c2ef1463-4816-41cc-b946-895a34d4cf3e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C=CC3=CC=CC=C3)C4C(O4)(CCC5C(C5(C)C)C=C(C2=O)C)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@@H]4[C@](O4)(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)C)O |
| InChI | InChI=1S/C29H36O5/c1-17-15-21-20(27(21,3)4)13-14-28(5)26(34-28)23-24(18(2)16-29(23,32)25(17)31)33-22(30)12-11-19-9-7-6-8-10-19/h6-12,15,18,20-21,23-24,26,32H,13-14,16H2,1-5H3/b12-11+,17-15+/t18-,20-,21+,23+,24-,26+,28+,29+/m0/s1 |
| InChI Key | QWCWFWSASCMKEX-XMILKHFNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O5 |
| Molecular Weight | 464.60 g/mol |
| Exact Mass | 464.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:67690 |
| Q27136163 |
| (1aR,1bR,2S,3S,4aR,6E,7aR,8aS,10aR)-4a-hydroxy-3,6,8,8,10a-pentamethyl-5-oxo-1b,2,3,4,4a,5,7a,8,8a,9,10,10a-dodecahydro-1aH-cyclopenta[10,11]cyclopropa[5,6]cycloundeca[1,2-b]oxiren-2-yl (2E)-3-phenylprop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.6910 | 69.10% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6257 | 62.57% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8810 | 88.10% |
| OATP1B3 inhibitior | + | 0.9025 | 90.25% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8883 | 88.83% |
| P-glycoprotein inhibitior | + | 0.7616 | 76.16% |
| P-glycoprotein substrate | - | 0.6524 | 65.24% |
| CYP3A4 substrate | + | 0.7164 | 71.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.5354 | 53.54% |
| CYP2C9 inhibition | - | 0.7273 | 72.73% |
| CYP2C19 inhibition | - | 0.7721 | 77.21% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.5972 | 59.72% |
| CYP2C8 inhibition | + | 0.6981 | 69.81% |
| CYP inhibitory promiscuity | - | 0.9249 | 92.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5376 | 53.76% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.5142 | 51.42% |
| Skin corrosion | - | 0.8841 | 88.41% |
| Ames mutagenesis | - | 0.7924 | 79.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7101 | 71.01% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.6574 | 65.74% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8414 | 84.14% |
| Acute Oral Toxicity (c) | III | 0.4480 | 44.80% |
| Estrogen receptor binding | + | 0.7973 | 79.73% |
| Androgen receptor binding | + | 0.7239 | 72.39% |
| Thyroid receptor binding | + | 0.7342 | 73.42% |
| Glucocorticoid receptor binding | + | 0.8169 | 81.69% |
| Aromatase binding | + | 0.6975 | 69.75% |
| PPAR gamma | + | 0.7244 | 72.44% |
| Honey bee toxicity | - | 0.7161 | 71.61% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 | 98.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.95% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.62% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.09% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.97% | 94.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.92% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 87.71% | 97.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.27% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.39% | 93.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.78% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.64% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.59% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.68% | 93.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.11% | 96.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.02% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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