Orbiocrellone E
| Internal ID | 5130b7e7-09e6-4d8a-a799-8a1a1c5530c1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | methyl (2R)-8-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-5-hydroxy-2-[(1S,2R)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3H-chromene-2-carboxylate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1O)C(=O)OC)C(=O)C2=C(C=CC(=C2O)C3=C4C(=C(C=C3)O)C(=O)CC(O4)(C(C(C)CC(=O)OC)O)C(=O)OC)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1O)C(=O)OC)C(=O)C2=C(C=CC(=C2O)C3=C4C(=C(C=C3)O)C(=O)C[C@@](O4)([C@H]([C@H](C)CC(=O)OC)O)C(=O)OC)O)O |
| InChI | InChI=1S/C33H32O15/c1-13-10-19(36)23(25(26(13)39)31(43)46-4)28(41)24-18(35)8-6-15(27(24)40)16-7-9-17(34)22-20(37)12-33(32(44)47-5,48-29(16)22)30(42)14(2)11-21(38)45-3/h6-10,14,30,34-36,39-40,42H,11-12H2,1-5H3/t14-,30+,33-/m1/s1 |
| InChI Key | XBUIOORMKMGATL-MEGFQPLISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H32O15 |
| Molecular Weight | 668.60 g/mol |
| Exact Mass | 668.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8764 | 87.64% |
| Caco-2 | - | 0.8435 | 84.35% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5778 | 57.78% |
| OATP2B1 inhibitior | - | 0.7063 | 70.63% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | - | 0.2375 | 23.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9470 | 94.70% |
| P-glycoprotein inhibitior | + | 0.7863 | 78.63% |
| P-glycoprotein substrate | + | 0.5445 | 54.45% |
| CYP3A4 substrate | + | 0.6818 | 68.18% |
| CYP2C9 substrate | + | 0.6098 | 60.98% |
| CYP2D6 substrate | - | 0.8302 | 83.02% |
| CYP3A4 inhibition | - | 0.8477 | 84.77% |
| CYP2C9 inhibition | - | 0.8648 | 86.48% |
| CYP2C19 inhibition | - | 0.8943 | 89.43% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | - | 0.6105 | 61.05% |
| CYP2C8 inhibition | + | 0.6069 | 60.69% |
| CYP inhibitory promiscuity | - | 0.8268 | 82.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6889 | 68.89% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8100 | 81.00% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5112 | 51.12% |
| skin sensitisation | - | 0.9254 | 92.54% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4791 | 47.91% |
| Acute Oral Toxicity (c) | I | 0.4840 | 48.40% |
| Estrogen receptor binding | + | 0.8477 | 84.77% |
| Androgen receptor binding | + | 0.8322 | 83.22% |
| Thyroid receptor binding | + | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | + | 0.8200 | 82.00% |
| Aromatase binding | + | 0.6853 | 68.53% |
| PPAR gamma | + | 0.6809 | 68.09% |
| Honey bee toxicity | - | 0.8350 | 83.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 99.65% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.55% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.39% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.06% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.92% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.89% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.78% | 97.79% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.90% | 90.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.13% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.84% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.64% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.20% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.97% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.79% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.73% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.57% | 93.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.32% | 97.28% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.28% | 93.65% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.59% | 83.10% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682254 |
| LOTUS | LTS0029139 |
| wikiData | Q105324728 |