Combretanone D
| Internal ID | 565d27c8-6342-4aa5-a559-275e737d7e36 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-18(2)14-20(31)15-19(3)21-8-10-28(7)25-22(32)16-23-26(4,5)24(33)9-11-29(23)17-30(25,29)13-12-27(21,28)6/h14,19-23,25,31-32H,8-13,15-17H2,1-7H3/t19-,20+,21-,22+,23+,25+,27-,28+,29-,30+/m1/s1 |
| InChI Key | QDIQNEFJFYZXIU-VOEAOCOZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:69998 |
| DTXSID101199467 |
| 1268242-85-8 |
| Q27138341 |
| (23R)-7beta,23-dihydroxy-9beta,19-cyclolanost-24-en-3-one |
| 9,19-Cyclolanost-24-en-3-one, 7,23-dihydroxy-, (7I(2),23R)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | - | 0.6043 | 60.43% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6617 | 66.17% |
| OATP2B1 inhibitior | - | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.7915 | 79.15% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7697 | 76.97% |
| P-glycoprotein inhibitior | - | 0.5972 | 59.72% |
| P-glycoprotein substrate | - | 0.5901 | 59.01% |
| CYP3A4 substrate | + | 0.6559 | 65.59% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.7632 | 76.32% |
| CYP3A4 inhibition | - | 0.8260 | 82.60% |
| CYP2C9 inhibition | - | 0.7873 | 78.73% |
| CYP2C19 inhibition | - | 0.8731 | 87.31% |
| CYP2D6 inhibition | - | 0.9450 | 94.50% |
| CYP1A2 inhibition | - | 0.8645 | 86.45% |
| CYP2C8 inhibition | - | 0.5864 | 58.64% |
| CYP inhibitory promiscuity | - | 0.6466 | 64.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | + | 0.5938 | 59.38% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5770 | 57.70% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.5459 | 54.59% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6483 | 64.83% |
| Acute Oral Toxicity (c) | III | 0.5239 | 52.39% |
| Estrogen receptor binding | + | 0.8334 | 83.34% |
| Androgen receptor binding | + | 0.7403 | 74.03% |
| Thyroid receptor binding | + | 0.6710 | 67.10% |
| Glucocorticoid receptor binding | + | 0.7879 | 78.79% |
| Aromatase binding | + | 0.8076 | 80.76% |
| PPAR gamma | + | 0.5694 | 56.94% |
| Honey bee toxicity | - | 0.7617 | 76.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.92% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.52% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.38% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.77% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.39% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.37% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.61% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.12% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.76% | 95.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.57% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.52% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.63% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.52% | 98.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.06% | 97.79% |
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