Orbiocrellone A
| Internal ID | 4249a3ad-5df4-43ff-a074-5e0b43d9817f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenols |
| IUPAC Name | methyl 2-[3-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-2,6-dihydroxybenzoyl]-3,6-dihydroxy-5-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H26O14/c1-11-9-17(35)19(23(25(11)37)31(43)45-3)29(41)21-15(33)7-5-13(27(21)39)14-6-8-16(34)22(28(14)40)30(42)20-18(36)10-12(2)26(38)24(20)32(44)46-4/h5-10,33-40H,1-4H3 |
| InChI Key | RTZMHEKBIOKYOA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H26O14 |
| Molecular Weight | 634.50 g/mol |
| Exact Mass | 634.13225550 g/mol |
| Topological Polar Surface Area (TPSA) | 249.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9588 | 95.88% |
| Caco-2 | - | 0.8035 | 80.35% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9035 | 90.35% |
| OATP2B1 inhibitior | + | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | - | 0.5893 | 58.93% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | + | 0.7784 | 77.84% |
| P-glycoprotein substrate | - | 0.8741 | 87.41% |
| CYP3A4 substrate | + | 0.5118 | 51.18% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.6764 | 67.64% |
| CYP2C19 inhibition | - | 0.8251 | 82.51% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | - | 0.6414 | 64.14% |
| CYP2C8 inhibition | - | 0.5742 | 57.42% |
| CYP inhibitory promiscuity | - | 0.6098 | 60.98% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7156 | 71.56% |
| Carcinogenicity (trinary) | Non-required | 0.6606 | 66.06% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.7920 | 79.20% |
| Skin irritation | - | 0.8383 | 83.83% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8303 | 83.03% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6285 | 62.85% |
| skin sensitisation | - | 0.9672 | 96.72% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5947 | 59.47% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6311 | 63.11% |
| Acute Oral Toxicity (c) | II | 0.5812 | 58.12% |
| Estrogen receptor binding | + | 0.8491 | 84.91% |
| Androgen receptor binding | + | 0.7717 | 77.17% |
| Thyroid receptor binding | + | 0.5981 | 59.81% |
| Glucocorticoid receptor binding | + | 0.7375 | 73.75% |
| Aromatase binding | + | 0.5334 | 53.34% |
| PPAR gamma | + | 0.6547 | 65.47% |
| Honey bee toxicity | - | 0.9652 | 96.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9905 | 99.05% |
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 | 97.59% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.00% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.46% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 85.74% | 95.70% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.44% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.44% | 96.09% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.33% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.16% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.28% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682250 |
| LOTUS | LTS0166425 |
| wikiData | Q105245509 |