Rubasperone A
| Internal ID | 6fcf831f-5e63-4918-a250-b3f99ad865f2 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | 5,8-dihydroxy-9-(5-hydroxy-6,8-dimethoxy-2-methyl-4-oxobenzo[g]chromen-10-yl)-6-methoxy-2-methylbenzo[g]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H24O10/c1-12-6-17(32)27-22(40-12)10-16-23(19(34)11-21(39-5)25(16)29(27)35)26-15-8-14(37-3)9-20(38-4)24(15)30(36)28-18(33)7-13(2)41-31(26)28/h6-11,34-36H,1-5H3 |
| InChI Key | IPLCYZORHREOKF-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H24O10 |
| Molecular Weight | 556.50 g/mol |
| Exact Mass | 556.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9657 | 96.57% |
| Caco-2 | - | 0.6024 | 60.24% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8810 | 88.10% |
| OATP2B1 inhibitior | - | 0.7148 | 71.48% |
| OATP1B1 inhibitior | + | 0.8822 | 88.22% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8730 | 87.30% |
| P-glycoprotein inhibitior | + | 0.7765 | 77.65% |
| P-glycoprotein substrate | - | 0.7021 | 70.21% |
| CYP3A4 substrate | + | 0.6012 | 60.12% |
| CYP2C9 substrate | - | 0.6360 | 63.60% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.8272 | 82.72% |
| CYP2C9 inhibition | - | 0.6322 | 63.22% |
| CYP2C19 inhibition | - | 0.6817 | 68.17% |
| CYP2D6 inhibition | - | 0.8618 | 86.18% |
| CYP1A2 inhibition | + | 0.6337 | 63.37% |
| CYP2C8 inhibition | + | 0.4766 | 47.66% |
| CYP inhibitory promiscuity | + | 0.5096 | 50.96% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5571 | 55.71% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.7985 | 79.85% |
| Skin irritation | - | 0.7763 | 77.63% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3766 | 37.66% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9631 | 96.31% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7430 | 74.30% |
| Acute Oral Toxicity (c) | III | 0.5395 | 53.95% |
| Estrogen receptor binding | + | 0.8575 | 85.75% |
| Androgen receptor binding | + | 0.7355 | 73.55% |
| Thyroid receptor binding | + | 0.6045 | 60.45% |
| Glucocorticoid receptor binding | + | 0.8265 | 82.65% |
| Aromatase binding | - | 0.5104 | 51.04% |
| PPAR gamma | + | 0.6536 | 65.36% |
| Honey bee toxicity | - | 0.8585 | 85.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9309 | 93.09% |
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 | 99.20% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.90% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.47% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.80% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.46% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.21% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.46% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.32% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.94% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.73% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 85.59% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.16% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.46% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.01% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.61% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.10% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.93% | 96.21% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.48% | 92.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.43% | 93.65% |
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 | 139583774 |
| LOTUS | LTS0247727 |
| wikiData | Q75067342 |