(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-15-cinnamoyloxylathyra-5,12-dien-3-ol-14-one
| Internal ID | da00ab25-3847-4a0d-b445-8f9a4e809d4e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1CC2(C(C1O)C=C(CCC3C(C3(C)C)C=C(C2=O)C)C)OC(=O)C=CC4=CC=CC=C4 |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@H]([C@H]1O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)\C)OC(=O)/C=C/C4=CC=CC=C4 |
| InChI | InChI=1S/C29H36O4/c1-18-11-13-22-23(28(22,4)5)16-19(2)27(32)29(17-20(3)26(31)24(29)15-18)33-25(30)14-12-21-9-7-6-8-10-21/h6-10,12,14-16,20,22-24,26,31H,11,13,17H2,1-5H3/b14-12+,18-15+,19-16+/t20-,22-,23+,24-,26-,29+/m0/s1 |
| InChI Key | CECZLHJZSYFSLY-YUPKHPILSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O4 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEBI:67696 |
| Q27136169 |
| (1aR,2E,4aR,6S,7S,7aS,8E,11aS)-7-hydroxy-1,1,3,6,9-pentamethyl-4-oxo-1,1a,4,5,6,7,7a,10,11,11a-decahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl (2E)-3-phenylprop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | - | 0.5509 | 55.09% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7941 | 79.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | - | 0.2510 | 25.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.8805 | 88.05% |
| P-glycoprotein inhibitior | + | 0.8038 | 80.38% |
| P-glycoprotein substrate | - | 0.6549 | 65.49% |
| CYP3A4 substrate | + | 0.6903 | 69.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8970 | 89.70% |
| CYP3A4 inhibition | - | 0.7230 | 72.30% |
| CYP2C9 inhibition | - | 0.5559 | 55.59% |
| CYP2C19 inhibition | - | 0.6672 | 66.72% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | + | 0.5706 | 57.06% |
| CYP2C8 inhibition | + | 0.6549 | 65.49% |
| CYP inhibitory promiscuity | - | 0.8397 | 83.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5431 | 54.31% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | + | 0.5092 | 50.92% |
| Skin corrosion | - | 0.9120 | 91.20% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7790 | 77.90% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5973 | 59.73% |
| skin sensitisation | - | 0.6597 | 65.97% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7379 | 73.79% |
| Acute Oral Toxicity (c) | III | 0.4728 | 47.28% |
| Estrogen receptor binding | + | 0.7363 | 73.63% |
| Androgen receptor binding | + | 0.7692 | 76.92% |
| Thyroid receptor binding | + | 0.7535 | 75.35% |
| Glucocorticoid receptor binding | + | 0.8313 | 83.13% |
| Aromatase binding | + | 0.5752 | 57.52% |
| PPAR gamma | + | 0.7361 | 73.61% |
| Honey bee toxicity | - | 0.7987 | 79.87% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 98.26% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.24% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.06% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.44% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.99% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.67% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.52% | 96.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.36% | 94.75% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.85% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 82.03% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.33% | 94.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.71% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.30% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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