Rubrulone B
| Internal ID | 1bb87853-e68c-407f-8dec-31d4688f0e1a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 2-[(15R,16S,17R,18R,20S)-15,16,17-trihydroxy-6,18-dimethyl-2,10,13-trioxo-8-propyl-19,21-dioxa-7-azapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3,5,8,11-pentaen-7-yl]benzoic acid |
| SMILES (Canonical) | CCCC1=C2C(=C3C(=CC(=O)C4=C(C3=O)OC5C4(C(C(C(O5)C)O)O)O)C2=O)C=C(N1C6=CC=CC=C6C(=O)O)C |
| SMILES (Isomeric) | CCCC1=C2C(=C3C(=CC(=O)C4=C(C3=O)O[C@H]5[C@@]4([C@H]([C@H]([C@H](O5)C)O)O)O)C2=O)C=C(N1C6=CC=CC=C6C(=O)O)C |
| InChI | InChI=1S/C30H27NO10/c1-4-7-18-21-15(10-12(2)31(18)17-9-6-5-8-14(17)28(37)38)20-16(24(21)34)11-19(32)22-26(25(20)35)41-29-30(22,39)27(36)23(33)13(3)40-29/h5-6,8-11,13,23,27,29,33,36,39H,4,7H2,1-3H3,(H,37,38)/t13-,23+,27+,29+,30-/m1/s1 |
| InChI Key | PTMNVLNJDQOZSM-NHSNCPHISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H27NO10 |
| Molecular Weight | 561.50 g/mol |
| Exact Mass | 561.16349606 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7879 | 78.79% |
| Caco-2 | - | 0.8200 | 82.00% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4463 | 44.63% |
| OATP2B1 inhibitior | - | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | + | 0.6873 | 68.73% |
| P-glycoprotein substrate | + | 0.5968 | 59.68% |
| CYP3A4 substrate | + | 0.6373 | 63.73% |
| CYP2C9 substrate | - | 0.6028 | 60.28% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.8246 | 82.46% |
| CYP2C9 inhibition | - | 0.6628 | 66.28% |
| CYP2C19 inhibition | - | 0.6392 | 63.92% |
| CYP2D6 inhibition | - | 0.8018 | 80.18% |
| CYP1A2 inhibition | - | 0.6161 | 61.61% |
| CYP2C8 inhibition | + | 0.5909 | 59.09% |
| CYP inhibitory promiscuity | - | 0.5179 | 51.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4284 | 42.84% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9322 | 93.22% |
| Skin irritation | - | 0.7525 | 75.25% |
| Skin corrosion | - | 0.9153 | 91.53% |
| Ames mutagenesis | - | 0.5182 | 51.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4932 | 49.32% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8242 | 82.42% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.7804 | 78.04% |
| Acute Oral Toxicity (c) | III | 0.5790 | 57.90% |
| Estrogen receptor binding | + | 0.7773 | 77.73% |
| Androgen receptor binding | + | 0.6829 | 68.29% |
| Thyroid receptor binding | - | 0.5180 | 51.80% |
| Glucocorticoid receptor binding | + | 0.8170 | 81.70% |
| Aromatase binding | + | 0.6340 | 63.40% |
| PPAR gamma | + | 0.7679 | 76.79% |
| Honey bee toxicity | - | 0.8038 | 80.38% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9804 | 98.04% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.10% | 86.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.92% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.38% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.93% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.23% | 93.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.33% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.65% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.17% | 97.14% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 84.98% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.65% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 83.20% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.64% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.56% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.45% | 98.59% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.83% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132564603 |
| LOTUS | LTS0145267 |
| wikiData | Q105214739 |