12-deoxyepiisororidin E
| Internal ID | c7f30035-754a-457d-9157-523010ee4aeb |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1R,3R,8R,12E,17S,18E,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-11,22-dione |
| SMILES (Canonical) | CC1=CC2C3(CC1)COC(=O)C=C(CCOC(C=CC=CC(=O)OC4C3(C(=C)C(C4)O2)C)C(C)O)C |
| SMILES (Isomeric) | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3(C(=C)[C@@H](C4)O2)C)[C@@H](C)O)\C |
| InChI | InChI=1S/C29H38O7/c1-18-10-12-29-17-34-27(32)15-19(2)11-13-33-22(21(4)30)8-6-7-9-26(31)36-24-16-23(35-25(29)14-18)20(3)28(24,29)5/h6-9,14-15,21-25,30H,3,10-13,16-17H2,1-2,4-5H3/b8-6+,9-7-,19-15+/t21-,22+,23-,24-,25-,28-,29-/m1/s1 |
| InChI Key | QRZOAFBSHUOELI-XQPBFMIJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H38O7 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL4579772 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9116 | 91.16% |
| Caco-2 | - | 0.6316 | 63.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7623 | 76.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5521 | 55.21% |
| BSEP inhibitior | + | 0.9913 | 99.13% |
| P-glycoprotein inhibitior | + | 0.8460 | 84.60% |
| P-glycoprotein substrate | + | 0.6904 | 69.04% |
| CYP3A4 substrate | + | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.9107 | 91.07% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.9158 | 91.58% |
| CYP2D6 inhibition | - | 0.9592 | 95.92% |
| CYP1A2 inhibition | - | 0.7427 | 74.27% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9761 | 97.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5662 | 56.62% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | + | 0.5284 | 52.84% |
| Skin corrosion | - | 0.9211 | 92.11% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8043 | 80.43% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6053 | 60.53% |
| skin sensitisation | - | 0.8615 | 86.15% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5611 | 56.11% |
| Acute Oral Toxicity (c) | III | 0.3747 | 37.47% |
| Estrogen receptor binding | + | 0.7937 | 79.37% |
| Androgen receptor binding | + | 0.6861 | 68.61% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | + | 0.8485 | 84.85% |
| Aromatase binding | + | 0.6244 | 62.44% |
| PPAR gamma | + | 0.5965 | 59.65% |
| Honey bee toxicity | - | 0.5766 | 57.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 95.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.49% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.42% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.20% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.11% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.85% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.38% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.19% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.37% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.52% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.50% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.39% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.16% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.09% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.52% | 96.77% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.48% | 97.47% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.65% | 93.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
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 | 139591249 |
| LOTUS | LTS0132032 |
| wikiData | Q105226787 |