Bahamaolide A
| Internal ID | c49c919f-3f94-4f4b-b3f3-a1fb769af837 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7E,9E,11E,13E,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H64O11/c1-27(2)39-28(3)17-18-30(41)20-32(43)22-34(45)24-36(47)26-37(48)25-35(46)23-33(44)21-31(42)19-29(40)15-13-11-9-7-5-4-6-8-10-12-14-16-38(49)50-39/h4-14,16,27-37,39-48H,15,17-26H2,1-3H3/b5-4+,8-6+,9-7+,12-10+,13-11+,16-14+/t28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,39-/m0/s1 |
| InChI Key | OLPMWTXTIALTJI-PGGSLBAFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C39H64O11 |
| Molecular Weight | 708.90 g/mol |
| Exact Mass | 708.44486285 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 1 |
| CHEMBL2047351 |
| BDBM50497858 |
| (3E,5E,7E,9E,11E,13E,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-36-isopropyl-35-methyl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8883 | 88.83% |
| Caco-2 | - | 0.8582 | 85.82% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7088 | 70.88% |
| OATP2B1 inhibitior | - | 0.7166 | 71.66% |
| OATP1B1 inhibitior | + | 0.8893 | 88.93% |
| OATP1B3 inhibitior | + | 0.9270 | 92.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8129 | 81.29% |
| P-glycoprotein inhibitior | + | 0.6168 | 61.68% |
| P-glycoprotein substrate | - | 0.7132 | 71.32% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8994 | 89.94% |
| CYP3A4 inhibition | + | 0.5094 | 50.94% |
| CYP2C9 inhibition | - | 0.8520 | 85.20% |
| CYP2C19 inhibition | - | 0.7627 | 76.27% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.7940 | 79.40% |
| CYP2C8 inhibition | - | 0.8655 | 86.55% |
| CYP inhibitory promiscuity | - | 0.9702 | 97.02% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9328 | 93.28% |
| Carcinogenicity (trinary) | Non-required | 0.7391 | 73.91% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.5358 | 53.58% |
| Skin corrosion | - | 0.9456 | 94.56% |
| Ames mutagenesis | - | 0.6854 | 68.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8116 | 81.16% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6838 | 68.38% |
| skin sensitisation | - | 0.7669 | 76.69% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5398 | 53.98% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6054 | 60.54% |
| Acute Oral Toxicity (c) | III | 0.4343 | 43.43% |
| Estrogen receptor binding | + | 0.7660 | 76.60% |
| Androgen receptor binding | - | 0.5568 | 55.68% |
| Thyroid receptor binding | - | 0.5067 | 50.67% |
| Glucocorticoid receptor binding | + | 0.5954 | 59.54% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6370 | 63.70% |
| Honey bee toxicity | - | 0.7772 | 77.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9439 | 94.39% |
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 | 93.21% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.98% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.03% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.77% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.78% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.99% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.43% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.41% | 92.88% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.31% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.29% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.13% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.12% | 97.14% |
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 | 59052874 |
| LOTUS | LTS0078000 |
| wikiData | Q75068439 |