Caribenolide I
| Internal ID | 0bc70293-5f4e-4320-a910-b627b5864468 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (20E)-7-butyl-11,16,23,24,25-pentahydroxy-10,19,21-trimethyl-15-methylidene-8,13,28,29-tetraoxatetracyclo[22.3.1.13,6.012,14]nonacos-20-ene-9,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H52O11/c1-6-7-8-25-26-11-9-21(41-26)15-22-10-12-27(36)33(40,44-22)28(37)14-17(2)13-18(3)23(34)16-24(35)19(4)30-31(43-30)29(38)20(5)32(39)42-25/h13,18,20-22,24-31,35-38,40H,4,6-12,14-16H2,1-3,5H3/b17-13+ |
| InChI Key | OWAAUUZIPTZSRG-GHRIWEEISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H52O11 |
| Molecular Weight | 624.80 g/mol |
| Exact Mass | 624.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| (20E)-7-butyl-11,16,23,24,25-pentahydroxy-10,19,21-trimethyl-15-methylidene-8,13,28,29-tetraoxatetracyclo[22.3.1.13,6.012,14]nonacos-20-ene-9,18-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7139 | 71.39% |
| Caco-2 | - | 0.8590 | 85.90% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6596 | 65.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8248 | 82.48% |
| OATP1B3 inhibitior | + | 0.9128 | 91.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7957 | 79.57% |
| P-glycoprotein inhibitior | + | 0.6446 | 64.46% |
| P-glycoprotein substrate | + | 0.7075 | 70.75% |
| CYP3A4 substrate | + | 0.7076 | 70.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | + | 0.7453 | 74.53% |
| CYP2C9 inhibition | - | 0.7995 | 79.95% |
| CYP2C19 inhibition | - | 0.7319 | 73.19% |
| CYP2D6 inhibition | - | 0.9199 | 91.99% |
| CYP1A2 inhibition | - | 0.8188 | 81.88% |
| CYP2C8 inhibition | + | 0.6835 | 68.35% |
| CYP inhibitory promiscuity | - | 0.9630 | 96.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6089 | 60.89% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9315 | 93.15% |
| Skin irritation | - | 0.5146 | 51.46% |
| Skin corrosion | - | 0.9062 | 90.62% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4640 | 46.40% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8429 | 84.29% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7136 | 71.36% |
| Acute Oral Toxicity (c) | III | 0.3770 | 37.70% |
| Estrogen receptor binding | + | 0.7510 | 75.10% |
| Androgen receptor binding | + | 0.6734 | 67.34% |
| Thyroid receptor binding | - | 0.6386 | 63.86% |
| Glucocorticoid receptor binding | + | 0.6894 | 68.94% |
| Aromatase binding | + | 0.6617 | 66.17% |
| PPAR gamma | + | 0.6406 | 64.06% |
| Honey bee toxicity | - | 0.7544 | 75.44% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.23% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.53% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.19% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.61% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.63% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.26% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.07% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.30% | 96.61% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.05% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.03% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.97% | 96.43% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.69% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.42% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.80% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.96% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.52% | 82.38% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.20% | 97.21% |
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 | 10009114 |
| LOTUS | LTS0017451 |
| wikiData | Q105201799 |