Botrysphin F
| Internal ID | c92d0927-6b54-45ad-ab09-d7c802fd7e66 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
| IUPAC Name | [(1S,5S,6R)-5,6-dihydroxy-4-methoxy-2-oxocyclohex-3-en-1-yl] (4aS,7R,8S)-7-ethenyl-8,10-dihydroxy-1,1,7-trimethyl-9-oxo-2,3,4,5,6,8-hexahydrophenanthrene-4a-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1=C(C(=O)C3=C2CCC(C3O)(C)C=C)O)C(=O)OC4C(C(C(=CC4=O)OC)O)O)C |
| SMILES (Isomeric) | C[C@@]1(CCC2=C([C@H]1O)C(=O)C(=C3[C@@]2(CCCC3(C)C)C(=O)O[C@H]4[C@@H]([C@@H](C(=CC4=O)OC)O)O)O)C=C |
| InChI | InChI=1S/C27H34O9/c1-6-26(4)11-8-13-16(23(26)33)18(30)20(32)22-25(2,3)9-7-10-27(13,22)24(34)36-21-14(28)12-15(35-5)17(29)19(21)31/h6,12,17,19,21,23,29,31-33H,1,7-11H2,2-5H3/t17-,19-,21-,23-,26+,27+/m1/s1 |
| InChI Key | KNJMRYQZTUIHDO-RDTVVEQOSA-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 | 1.20 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | - | 0.7427 | 74.27% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8530 | 85.30% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8027 | 80.27% |
| OATP1B3 inhibitior | - | 0.4210 | 42.10% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.7807 | 78.07% |
| P-glycoprotein inhibitior | - | 0.4714 | 47.14% |
| P-glycoprotein substrate | - | 0.5674 | 56.74% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 0.7917 | 79.17% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.7442 | 74.42% |
| CYP2C9 inhibition | - | 0.6462 | 64.62% |
| CYP2C19 inhibition | - | 0.7392 | 73.92% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.6008 | 60.08% |
| CYP2C8 inhibition | + | 0.5275 | 52.75% |
| CYP inhibitory promiscuity | - | 0.9485 | 94.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9563 | 95.63% |
| Carcinogenicity (trinary) | Non-required | 0.6615 | 66.15% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9251 | 92.51% |
| Skin irritation | - | 0.5746 | 57.46% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5675 | 56.75% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5568 | 55.68% |
| skin sensitisation | - | 0.6791 | 67.91% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5622 | 56.22% |
| Acute Oral Toxicity (c) | III | 0.4330 | 43.30% |
| Estrogen receptor binding | + | 0.7881 | 78.81% |
| Androgen receptor binding | + | 0.6683 | 66.83% |
| Thyroid receptor binding | + | 0.5330 | 53.30% |
| Glucocorticoid receptor binding | + | 0.7575 | 75.75% |
| Aromatase binding | + | 0.7083 | 70.83% |
| PPAR gamma | + | 0.5732 | 57.32% |
| Honey bee toxicity | - | 0.6832 | 68.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 99.75% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.56% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.37% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.17% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.53% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.27% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.32% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.32% | 92.94% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.09% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.92% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.33% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.13% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.01% | 94.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.76% | 93.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.55% | 92.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.84% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 132487899 |
| LOTUS | LTS0068828 |
| wikiData | Q105143435 |