Rufoolivacin B
| Internal ID | d18d97e6-fe8a-4700-94e3-889b3a6a62f9 |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | 9-(3-acetyl-4-hydroxy-5,7-dimethoxy-2-methylnaphthalen-1-yl)-10-hydroxy-2-(hydroxymethyl)-5,7-dimethoxyanthracene-1,4-dione |
| SMILES (Canonical) | CC1=C(C2=C(C(=CC(=C2)OC)OC)C(=C1C(=O)C)O)C3=C4C(=C(C5=C3C=C(C=C5OC)OC)O)C(=O)C=C(C4=O)CO |
| SMILES (Isomeric) | CC1=C(C2=C(C(=CC(=C2)OC)OC)C(=C1C(=O)C)O)C3=C4C(=C(C5=C3C=C(C=C5OC)OC)O)C(=O)C=C(C4=O)CO |
| InChI | InChI=1S/C32H28O10/c1-13-23(14(2)34)31(37)25-18(8-16(39-3)10-21(25)41-5)24(13)27-19-9-17(40-4)11-22(42-6)26(19)32(38)28-20(35)7-15(12-33)30(36)29(27)28/h7-11,33,37-38H,12H2,1-6H3 |
| InChI Key | RUAUPUXZRWBHLV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H28O10 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| DTXSID601043910 |
| 1244726-35-9 |
| 9-(3-Acetyl-4-hydroxy-5,7-dimethoxy-2-methylnaphthalen-1-yl)-10-hydroxy-2-(hydroxymethyl)-5,7-dimethoxy-1,4-dihydroanthracene-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.5604 | 56.04% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8748 | 87.48% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8214 | 82.14% |
| OATP1B3 inhibitior | + | 0.8127 | 81.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9738 | 97.38% |
| P-glycoprotein inhibitior | + | 0.7330 | 73.30% |
| P-glycoprotein substrate | - | 0.5938 | 59.38% |
| CYP3A4 substrate | + | 0.6138 | 61.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8467 | 84.67% |
| CYP3A4 inhibition | - | 0.6781 | 67.81% |
| CYP2C9 inhibition | + | 0.7453 | 74.53% |
| CYP2C19 inhibition | + | 0.7624 | 76.24% |
| CYP2D6 inhibition | - | 0.8118 | 81.18% |
| CYP1A2 inhibition | + | 0.8931 | 89.31% |
| CYP2C8 inhibition | + | 0.6102 | 61.02% |
| CYP inhibitory promiscuity | + | 0.8293 | 82.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8297 | 82.97% |
| Carcinogenicity (trinary) | Non-required | 0.6972 | 69.72% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.7707 | 77.07% |
| Skin irritation | - | 0.8163 | 81.63% |
| Skin corrosion | - | 0.9719 | 97.19% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4311 | 43.11% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7043 | 70.43% |
| Acute Oral Toxicity (c) | III | 0.5294 | 52.94% |
| Estrogen receptor binding | + | 0.8647 | 86.47% |
| Androgen receptor binding | + | 0.5668 | 56.68% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7681 | 76.81% |
| Aromatase binding | + | 0.5562 | 55.62% |
| PPAR gamma | + | 0.7387 | 73.87% |
| Honey bee toxicity | - | 0.8170 | 81.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 97.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.47% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.95% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.65% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.48% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.07% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.44% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.43% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.98% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.99% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.23% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.69% | 97.21% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.77% | 96.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.03% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46868702 |
| LOTUS | LTS0071798 |
| wikiData | Q77279673 |