Rubellin D
| Internal ID | bb7cf0de-227c-423f-a80c-5ffe350a754d |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (8aR,9S,10R,12aR)-1,4,6,9,10-pentahydroxy-8a-[(1S)-4-hydroxy-6-methyl-3-oxo-1H-2-benzofuran-1-yl]-8,9,10,12a-tetrahydroindeno[1,2-a]anthracene-5,13-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)OC2C34CC5=CC(=C6C(=C5C3C=CC(C4O)O)C(=O)C7=C(C=CC(=C7C6=O)O)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@]34CC5=CC(=C6C(=C5[C@H]3C=C[C@H]([C@H]4O)O)C(=O)C7=C(C=CC(=C7C6=O)O)O)O |
| InChI | InChI=1S/C30H22O10/c1-10-6-12-20(17(34)7-10)29(39)40-28(12)30-9-11-8-18(35)23-24(19(11)13(30)2-3-16(33)27(30)38)26(37)22-15(32)5-4-14(31)21(22)25(23)36/h2-8,13,16,27-28,31-35,38H,9H2,1H3/t13-,16-,27-,28+,30-/m1/s1 |
| InChI Key | PPESFXQGSSHUFR-WVZQVMSVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H22O10 |
| Molecular Weight | 542.50 g/mol |
| Exact Mass | 542.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 182.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 1 |
| (+)-Rubellin D |
| Rubellin D, (+)- |
| 121325-49-3 |
| UNII-5472451653 |
| 5H-Indeno(1,2-a)anthracene-5,13(8H)-dione, 8a-((1R)-1,3-dihydro-4-hydroxy-6-methyl-3-oxo-1-isobenzofuranyl)-8a,9,10,12a-tetrahydro-1,4,6,9,10-pentahydroxy-, (8aS,9R,10S,12aS)-rel-(+)- |
| DTXSID301017603 |
| Q27231277 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9675 | 96.75% |
| Caco-2 | - | 0.8760 | 87.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8063 | 80.63% |
| OATP2B1 inhibitior | + | 0.5732 | 57.32% |
| OATP1B1 inhibitior | + | 0.8717 | 87.17% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8736 | 87.36% |
| P-glycoprotein inhibitior | - | 0.4356 | 43.56% |
| P-glycoprotein substrate | - | 0.7575 | 75.75% |
| CYP3A4 substrate | + | 0.6369 | 63.69% |
| CYP2C9 substrate | - | 0.6052 | 60.52% |
| CYP2D6 substrate | - | 0.8551 | 85.51% |
| CYP3A4 inhibition | - | 0.8173 | 81.73% |
| CYP2C9 inhibition | + | 0.7263 | 72.63% |
| CYP2C19 inhibition | - | 0.5916 | 59.16% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.7777 | 77.77% |
| CYP2C8 inhibition | - | 0.7139 | 71.39% |
| CYP inhibitory promiscuity | - | 0.7581 | 75.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.3473 | 34.73% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.8579 | 85.79% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.8757 | 87.57% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7115 | 71.15% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8337 | 83.37% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8491 | 84.91% |
| Acute Oral Toxicity (c) | III | 0.4038 | 40.38% |
| Estrogen receptor binding | + | 0.8350 | 83.50% |
| Androgen receptor binding | + | 0.7564 | 75.64% |
| Thyroid receptor binding | - | 0.5275 | 52.75% |
| Glucocorticoid receptor binding | + | 0.7534 | 75.34% |
| Aromatase binding | - | 0.6376 | 63.76% |
| PPAR gamma | + | 0.6451 | 64.51% |
| Honey bee toxicity | - | 0.8566 | 85.66% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 99.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.62% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.92% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.84% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.28% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.71% | 93.04% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.55% | 91.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.05% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.37% | 99.15% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.26% | 80.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.16% | 93.03% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.59% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.48% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.27% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.90% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.57% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 92029293 |
| LOTUS | LTS0010169 |
| wikiData | Q27231277 |