Cochlearoid C
| Internal ID | 968da5ab-2722-4ffa-977f-68931529c714 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (1R,2S,5S)-10,14-dihydroxy-2-prop-1-en-2-yl-16-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H46O6/c1-23(2)10-8-11-25(5)12-9-13-26(6)14-15-27-20-28(39)21-29-33-31(40)16-17-32-34(33)38(44-35(27)29)22-37(43-32,36(41)42-7)19-18-30(38)24(3)4/h10,12,14,16-17,20-21,30,39-40H,3,8-9,11,13,15,18-19,22H2,1-2,4-7H3/b25-12+,26-14+/t30-,37-,38+/m0/s1 |
| InChI Key | CJGJKNWCOPSVLD-AQZWAIHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H46O6 |
| Molecular Weight | 598.80 g/mol |
| Exact Mass | 598.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.99 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| CHEBI:213937 |
| methyl (1R,2S,5S)-10,14-dihydroxy-2-prop-1-en-2-yl-16-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-6,18-dioxapentacyclo[9.7.1.11,5.07,19.012,17]icosa-7(19),8,10,12,14,16-hexaene-5-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9468 | 94.68% |
| Caco-2 | - | 0.7864 | 78.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7467 | 74.67% |
| OATP2B1 inhibitior | - | 0.5671 | 56.71% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | - | 0.2500 | 25.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9966 | 99.66% |
| P-glycoprotein inhibitior | + | 0.8609 | 86.09% |
| P-glycoprotein substrate | + | 0.6037 | 60.37% |
| CYP3A4 substrate | + | 0.7078 | 70.78% |
| CYP2C9 substrate | - | 0.6104 | 61.04% |
| CYP2D6 substrate | - | 0.7089 | 70.89% |
| CYP3A4 inhibition | - | 0.8298 | 82.98% |
| CYP2C9 inhibition | - | 0.7323 | 73.23% |
| CYP2C19 inhibition | + | 0.5076 | 50.76% |
| CYP2D6 inhibition | - | 0.8289 | 82.89% |
| CYP1A2 inhibition | + | 0.5124 | 51.24% |
| CYP2C8 inhibition | + | 0.7416 | 74.16% |
| CYP inhibitory promiscuity | - | 0.7225 | 72.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6761 | 67.61% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.7284 | 72.84% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7125 | 71.25% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.8043 | 80.43% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6440 | 64.40% |
| Acute Oral Toxicity (c) | III | 0.4586 | 45.86% |
| Estrogen receptor binding | + | 0.8491 | 84.91% |
| Androgen receptor binding | + | 0.7808 | 78.08% |
| Thyroid receptor binding | + | 0.6474 | 64.74% |
| Glucocorticoid receptor binding | + | 0.8571 | 85.71% |
| Aromatase binding | + | 0.6999 | 69.99% |
| PPAR gamma | + | 0.7128 | 71.28% |
| Honey bee toxicity | - | 0.7056 | 70.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 99.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.02% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.35% | 94.73% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 89.45% | 80.96% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.67% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.98% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.58% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.57% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.97% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.23% | 92.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.91% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.41% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.04% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.47% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.34% | 94.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.80% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.51% | 97.28% |
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 | 122376975 |
| LOTUS | LTS0036371 |
| wikiData | Q104961024 |