7-O-descarbamoyl-17-O-demethylreblastatin
| Internal ID | 394d15c2-354c-475f-812d-66f8980b0f11 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | (4E,10E)-9,13,19,20-tetrahydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-3-one |
| SMILES (Canonical) | CC1CC(C(C(C=C(C(C(CCC=C(C(=O)NC2=CC(=C(C(=C2)O)O)C1)C)OC)O)C)C)O)OC |
| SMILES (Isomeric) | CC1CC(C(C(/C=C(/C(C(CC/C=C(/C(=O)NC2=CC(=C(C(=C2)O)O)C1)\C)OC)O)\C)C)O)OC |
| InChI | InChI=1S/C27H41NO7/c1-15-10-19-13-20(14-21(29)26(19)32)28-27(33)16(2)8-7-9-22(34-5)24(30)17(3)12-18(4)25(31)23(11-15)35-6/h8,12-15,18,22-25,29-32H,7,9-11H2,1-6H3,(H,28,33)/b16-8+,17-12+ |
| InChI Key | HRHLYMXYSLWYLD-ZEEJYANVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO7 |
| Molecular Weight | 491.60 g/mol |
| Exact Mass | 491.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9027 | 90.27% |
| Caco-2 | - | 0.6847 | 68.47% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6012 | 60.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8982 | 89.82% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.8610 | 86.10% |
| P-glycoprotein inhibitior | + | 0.6656 | 66.56% |
| P-glycoprotein substrate | + | 0.7055 | 70.55% |
| CYP3A4 substrate | + | 0.6784 | 67.84% |
| CYP2C9 substrate | - | 0.5715 | 57.15% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.6454 | 64.54% |
| CYP2C9 inhibition | - | 0.7031 | 70.31% |
| CYP2C19 inhibition | - | 0.7126 | 71.26% |
| CYP2D6 inhibition | - | 0.8746 | 87.46% |
| CYP1A2 inhibition | - | 0.5277 | 52.77% |
| CYP2C8 inhibition | + | 0.5730 | 57.30% |
| CYP inhibitory promiscuity | - | 0.8421 | 84.21% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6422 | 64.22% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9394 | 93.94% |
| Skin irritation | - | 0.7642 | 76.42% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5699 | 56.99% |
| skin sensitisation | - | 0.8430 | 84.30% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6018 | 60.18% |
| Acute Oral Toxicity (c) | III | 0.5980 | 59.80% |
| Estrogen receptor binding | + | 0.8184 | 81.84% |
| Androgen receptor binding | + | 0.7662 | 76.62% |
| Thyroid receptor binding | + | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | + | 0.7842 | 78.42% |
| Aromatase binding | + | 0.6095 | 60.95% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.7537 | 75.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8037 | 80.37% |
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 | 99.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.41% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.55% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.47% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.32% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.40% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.94% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.93% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.11% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.32% | 97.05% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.17% | 97.21% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.47% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.42% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.07% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.00% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.39% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.02% | 95.64% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.25% | 94.80% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.57% | 91.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.78% | 98.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.80% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.33% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.09% | 97.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.63% | 95.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.02% | 90.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.63% | 96.39% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.36% | 85.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.20% | 92.88% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589410 |
| LOTUS | LTS0177567 |
| wikiData | Q105032662 |