(-)-(6Z,12E,2S,3S,4R,5R,9S,11S,15R)-3-cinnamoyloxylathyra-6,12-diene-5,15-diol-14-one
| Internal ID | 09868b18-bf39-437a-b112-c8a09058530c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,3E,5R,7S,9Z,11R,12S,13S,14S)-1,11-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-13-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | CC1CC2(C(C1OC(=O)C=CC3=CC=CC=C3)C(C(=CCC4C(C4(C)C)C=C(C2=O)C)C)O)O |
| SMILES (Isomeric) | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@H](/C(=C\C[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)/C)O)O |
| InChI | InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)26(24(29)25(17)31)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 | BFKWILVOTONIQI-NXMQWNJLSA-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 | 4.60 |
| Atomic LogP (AlogP) | 4.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEBI:67698 |
| Q27136171 |
| (1aR,2E,4aR,6S,7S,7aS,9Z,11aS)-4a,8-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-7-yl (2E)-3-phenylprop-2-enoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.7041 | 70.41% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6195 | 61.95% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8744 | 87.44% |
| OATP1B3 inhibitior | + | 0.9069 | 90.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6961 | 69.61% |
| P-glycoprotein inhibitior | + | 0.6989 | 69.89% |
| P-glycoprotein substrate | - | 0.5566 | 55.66% |
| CYP3A4 substrate | + | 0.6905 | 69.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9048 | 90.48% |
| CYP3A4 inhibition | - | 0.6279 | 62.79% |
| CYP2C9 inhibition | - | 0.6818 | 68.18% |
| CYP2C19 inhibition | - | 0.7752 | 77.52% |
| CYP2D6 inhibition | - | 0.9039 | 90.39% |
| CYP1A2 inhibition | - | 0.7428 | 74.28% |
| CYP2C8 inhibition | + | 0.6106 | 61.06% |
| CYP inhibitory promiscuity | - | 0.7856 | 78.56% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5472 | 54.72% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9378 | 93.78% |
| Skin irritation | - | 0.5568 | 55.68% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6464 | 64.64% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.6218 | 62.18% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8360 | 83.60% |
| Acute Oral Toxicity (c) | I | 0.3777 | 37.77% |
| Estrogen receptor binding | + | 0.7410 | 74.10% |
| Androgen receptor binding | + | 0.6829 | 68.29% |
| Thyroid receptor binding | + | 0.6615 | 66.15% |
| Glucocorticoid receptor binding | + | 0.7663 | 76.63% |
| Aromatase binding | + | 0.5843 | 58.43% |
| PPAR gamma | + | 0.7153 | 71.53% |
| Honey bee toxicity | - | 0.6886 | 68.86% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 | 97.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.14% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.21% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.82% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.30% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.99% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.99% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.94% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.53% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.44% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 84.76% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.25% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.94% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.57% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.38% | 91.07% |
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