(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-5-cinnamoyloxylathyra-6,12-diene-3,15-diol-14-one
| Internal ID | 60b5c527-2930-45e9-acde-2461c68288d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,3E,5R,7S,9Z,11R,12R,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-11-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)25(31)24(29)26(17)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24+,25-,26-,29+/m0/s1 |
| InChI Key | ZBELSIALTHIOTO-HUFSBHEJSA-N |
| Popularity | 2 references 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 | 4.60 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:67699 |
| Q27136172 |
| (1aR,2E,4aR,6S,7S,7aR,8R,9Z,11aS)-4a,7-dihydroxy-1,1,3,6,9-pentamethyl-4-oxo-1a,4,4a,5,6,7,7a,8,11,11a-decahydro-1H-cyclopenta[a]cyclopropa[f][11]annulen-8-yl (2E)-3-phenylprop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.6607 | 66.07% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6315 | 63.15% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8933 | 89.33% |
| OATP1B3 inhibitior | + | 0.8710 | 87.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7199 | 71.99% |
| P-glycoprotein inhibitior | + | 0.7076 | 70.76% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6898 | 68.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9048 | 90.48% |
| CYP3A4 inhibition | - | 0.6528 | 65.28% |
| CYP2C9 inhibition | - | 0.6247 | 62.47% |
| CYP2C19 inhibition | - | 0.7603 | 76.03% |
| CYP2D6 inhibition | - | 0.9133 | 91.33% |
| CYP1A2 inhibition | - | 0.7417 | 74.17% |
| CYP2C8 inhibition | + | 0.6915 | 69.15% |
| CYP inhibitory promiscuity | - | 0.8051 | 80.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5669 | 56.69% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9435 | 94.35% |
| Skin irritation | - | 0.5822 | 58.22% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8217 | 82.17% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.6473 | 64.73% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8164 | 81.64% |
| Acute Oral Toxicity (c) | I | 0.3285 | 32.85% |
| Estrogen receptor binding | + | 0.7569 | 75.69% |
| Androgen receptor binding | + | 0.6949 | 69.49% |
| Thyroid receptor binding | + | 0.6860 | 68.60% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | + | 0.5455 | 54.55% |
| PPAR gamma | + | 0.7060 | 70.60% |
| Honey bee toxicity | - | 0.6569 | 65.69% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.07% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.65% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.31% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 85.77% | 97.50% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.00% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.70% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.03% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.01% | 99.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.01% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.75% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.50% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.71% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.15% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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