(+)-cochlearoid Q
| Internal ID | 28c66f9d-478f-48d6-b78f-13d5ef635458 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[2-[(1R,2S,5S)-10,14-dihydroxy-5-methoxycarbonyl-2-prop-1-en-2-yl-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaen-16-yl]ethylidene]-6,10-dimethylundeca-5,9-dienoic acid |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCC1=C2C(=CC(=C1)O)C3=C(C=CC4=C3C5(O2)CC(O4)(CCC5C(=C)C)C(=O)OC)O)C(=O)O)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCCC(=CCC1=C2C(=CC(=C1)O)C3=C(C=CC4=C3[C@@]5(O2)C[C@@](O4)(CC[C@H]5C(=C)C)C(=O)OC)O)C(=O)O)C)C |
| InChI | InChI=1S/C38H44O8/c1-22(2)9-7-10-24(5)11-8-12-25(35(41)42)13-14-26-19-27(39)20-28-32-30(40)15-16-31-33(32)38(46-34(26)28)21-37(45-31,36(43)44-6)18-17-29(38)23(3)4/h9,11,13,15-16,19-20,29,39-40H,3,7-8,10,12,14,17-18,21H2,1-2,4-6H3,(H,41,42)/t29-,37-,38+/m0/s1 |
| InChI Key | COYTTWFFTMZTSQ-UMYWFGJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H44O8 |
| Molecular Weight | 628.70 g/mol |
| Exact Mass | 628.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 8.06 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9516 | 95.16% |
| Caco-2 | - | 0.8256 | 82.56% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7597 | 75.97% |
| OATP2B1 inhibitior | - | 0.5663 | 56.63% |
| OATP1B1 inhibitior | + | 0.8567 | 85.67% |
| OATP1B3 inhibitior | - | 0.4628 | 46.28% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9888 | 98.88% |
| P-glycoprotein inhibitior | + | 0.8335 | 83.35% |
| P-glycoprotein substrate | + | 0.6256 | 62.56% |
| CYP3A4 substrate | + | 0.7082 | 70.82% |
| CYP2C9 substrate | - | 0.5785 | 57.85% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.7709 | 77.09% |
| CYP2C9 inhibition | - | 0.6626 | 66.26% |
| CYP2C19 inhibition | - | 0.5397 | 53.97% |
| CYP2D6 inhibition | - | 0.8706 | 87.06% |
| CYP1A2 inhibition | + | 0.5148 | 51.48% |
| CYP2C8 inhibition | + | 0.7668 | 76.68% |
| CYP inhibitory promiscuity | - | 0.8319 | 83.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.7434 | 74.34% |
| Skin corrosion | - | 0.9411 | 94.11% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7213 | 72.13% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.8220 | 82.20% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6288 | 62.88% |
| Acute Oral Toxicity (c) | III | 0.4029 | 40.29% |
| Estrogen receptor binding | + | 0.8615 | 86.15% |
| Androgen receptor binding | + | 0.7896 | 78.96% |
| Thyroid receptor binding | + | 0.6475 | 64.75% |
| Glucocorticoid receptor binding | + | 0.8483 | 84.83% |
| Aromatase binding | + | 0.7025 | 70.25% |
| PPAR gamma | + | 0.7204 | 72.04% |
| Honey bee toxicity | - | 0.7038 | 70.38% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.46% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.13% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.42% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.67% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.05% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.73% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.56% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.39% | 92.88% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.38% | 92.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.07% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.93% | 97.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.22% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.60% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.72% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.39% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.58% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.32% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.39% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.29% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146684173 |
| LOTUS | LTS0183272 |
| wikiData | Q104967380 |