Rubellin B
| Internal ID | 0c8b6f37-0405-49c3-afa7-18c61783b6f3 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | (1S,17R,20R,21S,30S)-5,9,12,20,25,30-hexahydroxy-27-methyl-22-oxaheptacyclo[15.13.0.01,21.03,16.06,15.08,13.024,29]triaconta-3,5,8,10,12,15,18,24(29),25,27-decaene-7,14,23-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H22O10/c1-10-6-12-20(17(34)7-10)29(39)40-28-16(33)3-2-13-19-11(9-30(13,28)27(12)38)8-18(35)23-24(19)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 | KHJHNXVDMFGVEP-PJQIVZKYSA-N |
| Popularity | 2 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 | 0 |
| Rubellin B, (+)- |
| 88B20HYO95 |
| 102349-31-5 |
| Benzo(E)naphtho(2',3':5,6)fluoreno(1,9a-b)oxepin-5,10,19(15H)-trione, 5c,8,8a,16-tetrahydro-1,4,8,11,15,18-hexahydroxy-13-methyl-, (5cr,8R,8aS,15S,15aS)-rel-(+)- |
| UNII-88B20HYO95 |
| Q27269913 |
| BENZO(E)NAPHTHO(2',3':5,6)FLUORENO(1,9A-B)OXEPIN-5,10,19(15H)-TRIONE, 5C,8,8A,16-TETRAHYDRO-1,4,8,11,15,18-HEXAHYDROXY-13-METHYL-, (5C.ALPHA.,8.BETA.,8A.ALPHA.,15.ALPHA.,15AS*)-(+)- |
| Benzo(E)naphtho(2',3':5,6)fluoreno(1,9a-b)oxepin-5,10,19(15H)-trione, 5c,8,8a,16-tetrahydro-1,4,8,11,15,18-hexahydroxy-13-methyl-, (5calpha,8beta,8aalpha,15alpha,15as*)-(+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9742 | 97.42% |
| Caco-2 | - | 0.8738 | 87.38% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7223 | 72.23% |
| OATP2B1 inhibitior | + | 0.5737 | 57.37% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8460 | 84.60% |
| P-glycoprotein inhibitior | - | 0.4444 | 44.44% |
| P-glycoprotein substrate | - | 0.7052 | 70.52% |
| CYP3A4 substrate | + | 0.6439 | 64.39% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.8281 | 82.81% |
| CYP2C9 inhibition | - | 0.5424 | 54.24% |
| CYP2C19 inhibition | - | 0.6305 | 63.05% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.7781 | 77.81% |
| CYP2C8 inhibition | - | 0.7124 | 71.24% |
| CYP inhibitory promiscuity | - | 0.8236 | 82.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.4146 | 41.46% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8460 | 84.60% |
| Skin irritation | - | 0.5899 | 58.99% |
| Skin corrosion | - | 0.8948 | 89.48% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3886 | 38.86% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7942 | 79.42% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.8150 | 81.50% |
| Acute Oral Toxicity (c) | II | 0.3999 | 39.99% |
| Estrogen receptor binding | + | 0.8124 | 81.24% |
| Androgen receptor binding | + | 0.7416 | 74.16% |
| Thyroid receptor binding | - | 0.5372 | 53.72% |
| Glucocorticoid receptor binding | + | 0.7548 | 75.48% |
| Aromatase binding | - | 0.6678 | 66.78% |
| PPAR gamma | + | 0.6376 | 63.76% |
| Honey bee toxicity | - | 0.7818 | 78.18% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 99.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.80% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.86% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.95% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.51% | 93.40% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.31% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.22% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.06% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.25% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.23% | 93.04% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.69% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.11% | 93.03% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 83.05% | 91.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.57% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.49% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.76% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.29% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.19% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
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 | 119025778 |
| LOTUS | LTS0033951 |
| wikiData | Q27269913 |