Orbiocrellone D
| Internal ID | f96d43ac-58b5-4368-acad-aedb15833841 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl (2R)-6-[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=C(C4=C(C=C3)OC(CC4=O)(C(C(C)CC(=O)OC)O)C(=O)OC)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1O)C(=O)OC)C(=O)C2=C(C=CC(=C2O)C3=C(C4=C(C=C3)O[C@](CC4=O)([C@H]([C@H](C)CC(=O)OC)O)C(=O)OC)O)O)O |
| InChI | InChI=1S/C33H32O15/c1-13-10-18(35)23(25(26(13)38)31(43)46-4)29(41)24-17(34)8-6-15(28(24)40)16-7-9-20-22(27(16)39)19(36)12-33(48-20,32(44)47-5)30(42)14(2)11-21(37)45-3/h6-10,14,30,34-35,38-40,42H,11-12H2,1-5H3/t14-,30+,33-/m1/s1 |
| InChI Key | DDTYBDOHUNNRFK-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 | - | 0.8292 | 82.92% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5778 | 57.78% |
| OATP2B1 inhibitior | + | 0.5763 | 57.63% |
| OATP1B1 inhibitior | + | 0.8368 | 83.68% |
| OATP1B3 inhibitior | - | 0.2375 | 23.75% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8699 | 86.99% |
| P-glycoprotein inhibitior | + | 0.7896 | 78.96% |
| P-glycoprotein substrate | + | 0.5190 | 51.90% |
| CYP3A4 substrate | + | 0.6726 | 67.26% |
| 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 | + | 0.6248 | 62.48% |
| CYP inhibitory promiscuity | - | 0.8268 | 82.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6889 | 68.89% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9044 | 90.44% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8450 | 84.50% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5227 | 52.27% |
| skin sensitisation | - | 0.9254 | 92.54% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4757 | 47.57% |
| Acute Oral Toxicity (c) | I | 0.4840 | 48.40% |
| Estrogen receptor binding | + | 0.8005 | 80.05% |
| Androgen receptor binding | + | 0.8404 | 84.04% |
| Thyroid receptor binding | + | 0.6058 | 60.58% |
| Glucocorticoid receptor binding | + | 0.7887 | 78.87% |
| Aromatase binding | + | 0.6971 | 69.71% |
| PPAR gamma | + | 0.6975 | 69.75% |
| Honey bee toxicity | - | 0.8416 | 84.16% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 | 99.63% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.27% | 95.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.76% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.05% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.03% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.29% | 83.82% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.10% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.49% | 91.07% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.23% | 96.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.07% | 90.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.71% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.97% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.88% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.15% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.88% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.16% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.13% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.70% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.43% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682253 |
| LOTUS | LTS0252700 |
| wikiData | Q104976849 |