Oasomycin D
| Internal ID | fe509713-3eda-44f1-b054-087d556ced2f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 3-[(6E,24E,28E,32E,42E)-4,8,10,12,14,16,18,20,22,23,26,30,36,38-tetradecahydroxy-3,13,15,25,27,31,37,39,43-nonamethyl-44-oxo-1-oxacyclotetratetraconta-6,24,28,32,42-pentaen-2-yl]propanoic acid |
| SMILES (Canonical) | CC1CCC=C(C(=O)OC(C(C(CC=CC(CC(CC(C(C(C(C(CC(CC(CC(C(C=C(C(C(C=CC(C(C=CCCC(C(C1O)C)O)C)O)C)O)C)O)O)O)O)O)C)O)C)O)O)O)O)C)CCC(=O)O)C |
| SMILES (Isomeric) | CC1CC/C=C(/C(=O)OC(C(C(C/C=C/C(CC(CC(C(C(C(C(CC(CC(CC(C(/C=C(/C(C(/C=C/C(C(/C=C/CCC(C(C1O)C)O)C)O)C)O)\C)O)O)O)O)O)C)O)C)O)O)O)O)C)CCC(=O)O)\C |
| InChI | InChI=1S/C55H96O18/c1-30-14-10-11-18-45(62)36(7)53(70)31(2)15-12-16-33(4)55(72)73-50(22-23-51(67)68)35(6)44(61)19-13-17-39(56)25-40(57)27-46(63)37(8)54(71)38(9)47(64)28-41(58)26-42(59)29-49(66)48(65)24-34(5)52(69)32(3)20-21-43(30)60/h10,13-14,16-17,20-21,24,30-32,35-50,52-54,56-66,69-71H,11-12,15,18-19,22-23,25-29H2,1-9H3,(H,67,68)/b14-10+,17-13+,21-20+,33-16+,34-24+ |
| InChI Key | HMBONLCSWKICAG-OBAHUCKGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H96O18 |
| Molecular Weight | 1045.30 g/mol |
| Exact Mass | 1044.65966621 g/mol |
| Topological Polar Surface Area (TPSA) | 347.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 3 |
| SCHEMBL16431349 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6487 | 64.87% |
| Caco-2 | - | 0.8655 | 86.55% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5787 | 57.87% |
| OATP2B1 inhibitior | - | 0.7338 | 73.38% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9806 | 98.06% |
| P-glycoprotein inhibitior | + | 0.7342 | 73.42% |
| P-glycoprotein substrate | + | 0.6393 | 63.93% |
| CYP3A4 substrate | + | 0.6993 | 69.93% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.6776 | 67.76% |
| CYP2C9 inhibition | - | 0.8881 | 88.81% |
| CYP2C19 inhibition | - | 0.5686 | 56.86% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.8810 | 88.10% |
| CYP2C8 inhibition | + | 0.6963 | 69.63% |
| CYP inhibitory promiscuity | - | 0.9824 | 98.24% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7128 | 71.28% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.5678 | 56.78% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7935 | 79.35% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5249 | 52.49% |
| skin sensitisation | - | 0.8255 | 82.55% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8790 | 87.90% |
| Acute Oral Toxicity (c) | III | 0.4749 | 47.49% |
| Estrogen receptor binding | + | 0.7974 | 79.74% |
| Androgen receptor binding | + | 0.6946 | 69.46% |
| Thyroid receptor binding | + | 0.6271 | 62.71% |
| Glucocorticoid receptor binding | + | 0.7420 | 74.20% |
| Aromatase binding | - | 0.5235 | 52.35% |
| PPAR gamma | + | 0.7906 | 79.06% |
| Honey bee toxicity | - | 0.7562 | 75.62% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9018 | 90.18% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.89% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.74% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.51% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.86% | 92.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.76% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.19% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.05% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.25% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.24% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.08% | 94.73% |
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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| PubChem | 21635183 |
| LOTUS | LTS0144705 |
| wikiData | Q105030442 |