Macrosporusone B
| Internal ID | a6b38710-3649-4fc6-aaae-46a21f41aa6a |
| Taxonomy | Benzenoids > Dibenzocycloheptenes |
| IUPAC Name | [(1S,12R,22S)-3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H20O8/c1-9-4-13(28)6-12-7-15(30)21-19(16(9)12)20-23(31)17-10(2)5-14(29)18-22(17)26(21,8-33-25(18)32)24(20)34-11(3)27/h4-7,20,24,28-30H,8H2,1-3H3/t20-,24-,26+/m0/s1 |
| InChI Key | MRESOSHWSCSTLC-OCDQVXHZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H20O8 |
| Molecular Weight | 460.40 g/mol |
| Exact Mass | 460.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9230 | 92.30% |
| Caco-2 | - | 0.5806 | 58.06% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7228 | 72.28% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6278 | 62.78% |
| P-glycoprotein inhibitior | - | 0.5500 | 55.00% |
| P-glycoprotein substrate | - | 0.6908 | 69.08% |
| CYP3A4 substrate | + | 0.6483 | 64.83% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.8830 | 88.30% |
| CYP2C9 inhibition | - | 0.5219 | 52.19% |
| CYP2C19 inhibition | - | 0.5900 | 59.00% |
| CYP2D6 inhibition | - | 0.8974 | 89.74% |
| CYP1A2 inhibition | - | 0.5611 | 56.11% |
| CYP2C8 inhibition | + | 0.7141 | 71.41% |
| CYP inhibitory promiscuity | - | 0.6801 | 68.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6116 | 61.16% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.5506 | 55.06% |
| Skin irritation | - | 0.8006 | 80.06% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6907 | 69.07% |
| Micronuclear | + | 0.6874 | 68.74% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9181 | 91.81% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8603 | 86.03% |
| Acute Oral Toxicity (c) | II | 0.3706 | 37.06% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.7099 | 70.99% |
| Thyroid receptor binding | - | 0.6235 | 62.35% |
| Glucocorticoid receptor binding | + | 0.7423 | 74.23% |
| Aromatase binding | - | 0.5182 | 51.82% |
| PPAR gamma | + | 0.6312 | 63.12% |
| Honey bee toxicity | - | 0.7943 | 79.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9704 | 97.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.37% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.89% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.42% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.42% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.08% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.92% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.04% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.72% | 93.65% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.71% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.97% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.91% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.68% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.44% | 92.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.94% | 98.75% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 80.86% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.20% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683383 |
| LOTUS | LTS0159919 |
| wikiData | Q105170520 |