3-[(1R,2S,4R,6S,9S,10R,13R,14R)-2-hydroxy-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
| Internal ID | fe6dee50-875e-478e-90fe-7f29b849a75d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 3-[(1R,2S,4R,6S,9S,10R,13R,14R)-2-hydroxy-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC4(C5=O)C(CC3C2)O)C6=CC(=O)OC6)C)C)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@]4(C5=O)[C@H](C[C@@H]3C2)O)C6=CC(=O)OC6)C)C)OC)O |
| InChI | InChI=1S/C30H44O8/c1-16-26(33)21(35-4)14-25(37-16)38-19-5-8-28(2)18(12-19)13-23(31)30-10-6-20(17-11-24(32)36-15-17)29(3,27(30)34)9-7-22(28)30/h11,16,18-23,25-26,31,33H,5-10,12-15H2,1-4H3/t16-,18+,19+,20-,21-,22-,23+,25+,26+,28+,29-,30-/m1/s1 |
| InChI Key | OOROMEHRXBCUBC-MYDGMHNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O8 |
| Molecular Weight | 532.70 g/mol |
| Exact Mass | 532.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,2S,4R,6S,9S,10R,13R,14R)-2-hydroxy-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/07/9e14e240-2701-11ee-9da5-575f8100a8f3.jpg "2D Structure of 3-[(1R,2S,4R,6S,9S,10R,13R,14R)-2-hydroxy-6-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | - | 0.7499 | 74.99% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8454 | 84.54% |
| OATP2B1 inhibitior | - | 0.7086 | 70.86% |
| OATP1B1 inhibitior | + | 0.9132 | 91.32% |
| OATP1B3 inhibitior | + | 0.9726 | 97.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8364 | 83.64% |
| BSEP inhibitior | + | 0.8841 | 88.41% |
| P-glycoprotein inhibitior | + | 0.6405 | 64.05% |
| P-glycoprotein substrate | + | 0.7186 | 71.86% |
| CYP3A4 substrate | + | 0.6926 | 69.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9043 | 90.43% |
| CYP2C19 inhibition | - | 0.9471 | 94.71% |
| CYP2D6 inhibition | - | 0.9540 | 95.40% |
| CYP1A2 inhibition | - | 0.9087 | 90.87% |
| CYP2C8 inhibition | - | 0.7694 | 76.94% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4628 | 46.28% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | + | 0.4943 | 49.43% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6414 | 64.14% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9150 | 91.50% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7128 | 71.28% |
| Acute Oral Toxicity (c) | I | 0.8422 | 84.22% |
| Estrogen receptor binding | + | 0.7365 | 73.65% |
| Androgen receptor binding | + | 0.7450 | 74.50% |
| Thyroid receptor binding | - | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | + | 0.7588 | 75.88% |
| Aromatase binding | + | 0.6767 | 67.67% |
| PPAR gamma | + | 0.5324 | 53.24% |
| Honey bee toxicity | - | 0.6230 | 62.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9692 | 96.92% |
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 | 96.92% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.47% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.64% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.77% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.14% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.72% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.46% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.38% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.14% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.40% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.53% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.17% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.88% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.82% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.77% | 94.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.69% | 91.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.34% | 99.23% |
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