Botrysphin E
| Internal ID | 53a3d27b-fd88-473c-92b8-e7f50484cae7 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | [(1R,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] (4aR,4bR,7R)-7-ethenyl-4b,10-dihydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6-tetrahydro-2H-phenanthrene-4a-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H34O9/c1-6-25(4)10-11-27(34)14(13-25)17(29)20(32)22-24(2,3)8-7-9-26(22,27)23(33)36-21-15(28)12-16(35-5)18(30)19(21)31/h6,12-13,18-19,21,30-32,34H,1,7-11H2,2-5H3/t18-,19-,21+,25+,26+,27-/m1/s1 |
| InChI Key | QRKUDJZMRTVQRY-SJJDIPSKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O9 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| [(1R,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] (4aR,4bR,7R)-7-ethenyl-4b,10-dihydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6-tetrahydro-2H-phenanthrene-4a-carboxylate |
| ((1R,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl) (4aR,4bR,7R)-7-ethenyl-4b,10-dihydroxy-1,1,7-trimethyl-9-oxo-3,4,5,6-tetrahydro-2H-phenanthrene-4a-carboxylate |
| RefChem:121137 |
| (1R,5S,6R)-5,6-Dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl (4ar,4BR,7R)-7-ethenyl-4b,10-dihydroxy-1,1,7-trimethyl-9-oxo-1,2,3,4,4a,4b,5,6,7,9-decahydrophenanthrene-4a-carboxylic acid |
| CHEBI:207752 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | - | 0.7504 | 75.04% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8463 | 84.63% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.8372 | 83.72% |
| OATP1B3 inhibitior | - | 0.3882 | 38.82% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.9282 | 92.82% |
| P-glycoprotein inhibitior | + | 0.5711 | 57.11% |
| P-glycoprotein substrate | - | 0.5338 | 53.38% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8904 | 89.04% |
| CYP3A4 inhibition | - | 0.6693 | 66.93% |
| CYP2C9 inhibition | - | 0.7366 | 73.66% |
| CYP2C19 inhibition | - | 0.7362 | 73.62% |
| CYP2D6 inhibition | - | 0.9479 | 94.79% |
| CYP1A2 inhibition | - | 0.7148 | 71.48% |
| CYP2C8 inhibition | + | 0.5726 | 57.26% |
| CYP inhibitory promiscuity | - | 0.9774 | 97.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Non-required | 0.6782 | 67.82% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9170 | 91.70% |
| Skin irritation | + | 0.4943 | 49.43% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5724 | 57.24% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5693 | 56.93% |
| skin sensitisation | - | 0.7479 | 74.79% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6726 | 67.26% |
| Acute Oral Toxicity (c) | I | 0.3623 | 36.23% |
| Estrogen receptor binding | + | 0.7416 | 74.16% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | + | 0.5734 | 57.34% |
| Glucocorticoid receptor binding | + | 0.7343 | 73.43% |
| Aromatase binding | + | 0.7514 | 75.14% |
| PPAR gamma | + | 0.6029 | 60.29% |
| Honey bee toxicity | - | 0.6367 | 63.67% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 99.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.89% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.97% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.59% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.04% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.11% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.29% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.05% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.28% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.98% | 86.33% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.13% | 97.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.85% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.86% | 94.00% |
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 | 132487898 |
| LOTUS | LTS0062814 |
| wikiData | Q105226449 |