(+)-(12E,2S,3S,4R,5R,9S,11S,15R)-15-cinnamoyloxy-lathyra-6(17),12-diene-3,5-diol-14-one
| Internal ID | 425bb2be-100e-4f1c-90e3-ce6155c88af6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,3E,5R,7S,11R,12R,13S,14S)-11,13-dihydroxy-3,6,6,14-tetramethyl-10-methylidene-2-oxo-1-tricyclo[10.3.0.05,7]pentadec-3-enyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1CC2(C(C1O)C(C(=C)CCC3C(C3(C)C)C=C(C2=O)C)O)OC(=O)C=CC4=CC=CC=C4 |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)O)OC(=O)/C=C/C4=CC=CC=C4 |
| InChI | InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(33)29(16-19(3)26(32)24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-10,12,14-15,19,21-22,24-26,31-32H,1,11,13,16H2,2-5H3/b14-12+,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1 |
| InChI Key | SXGKGXOUXRBQMQ-KIBXAYQRSA-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) | 83.80 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:67703 |
| Q27136176 |
| (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-7,8-dihydroxy-1,1,3,6-tetramethyl-9-methylidene-4-oxo-1,1a,4,5,6,7,7a,8,9,10,11,11a-dodecahydro-4aH-cyclopenta[a]cyclopropa[f][11]annulen-4a-yl (2E)-3-phenylprop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | - | 0.7028 | 70.28% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7152 | 71.52% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8541 | 85.41% |
| OATP1B3 inhibitior | - | 0.2516 | 25.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.6612 | 66.12% |
| P-glycoprotein inhibitior | + | 0.6365 | 63.65% |
| P-glycoprotein substrate | - | 0.6405 | 64.05% |
| CYP3A4 substrate | + | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8970 | 89.70% |
| CYP3A4 inhibition | - | 0.6394 | 63.94% |
| CYP2C9 inhibition | - | 0.5163 | 51.63% |
| CYP2C19 inhibition | - | 0.7323 | 73.23% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.5844 | 58.44% |
| CYP2C8 inhibition | + | 0.7284 | 72.84% |
| CYP inhibitory promiscuity | - | 0.7768 | 77.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6063 | 60.63% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9482 | 94.82% |
| Skin irritation | - | 0.5471 | 54.71% |
| Skin corrosion | - | 0.9087 | 90.87% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7480 | 74.80% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5130 | 51.30% |
| skin sensitisation | - | 0.6811 | 68.11% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7665 | 76.65% |
| Acute Oral Toxicity (c) | III | 0.4301 | 43.01% |
| Estrogen receptor binding | + | 0.7449 | 74.49% |
| Androgen receptor binding | + | 0.7607 | 76.07% |
| Thyroid receptor binding | + | 0.7166 | 71.66% |
| Glucocorticoid receptor binding | + | 0.7861 | 78.61% |
| Aromatase binding | + | 0.6023 | 60.23% |
| PPAR gamma | + | 0.6705 | 67.05% |
| Honey bee toxicity | - | 0.7640 | 76.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 97.72% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.38% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.70% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.88% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 84.81% | 97.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.35% | 91.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.16% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.43% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.28% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.29% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.53% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.98% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.92% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.79% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.54% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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