Combretanone C
| Internal ID | 6a8750ca-d13e-4c99-90b8-35c8e07639fc |
| 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-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| SMILES (Canonical) | CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C(CC5C3(C4)CCC(=O)C5(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C |
| InChI | InChI=1S/C30H48O3/c1-19(9-8-12-25(2,3)33)20-10-13-28(7)24-21(31)17-22-26(4,5)23(32)11-14-29(22)18-30(24,29)16-15-27(20,28)6/h8,12,19-22,24,31,33H,9-11,13-18H2,1-7H3/b12-8+/t19-,20-,21+,22+,24+,27-,28+,29-,30+/m1/s1 |
| InChI Key | RROWKYAPFZNHKO-FVOKRUCCSA-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 | 6.30 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| CHEBI:69997 |
| DTXSID501199790 |
| 1268242-84-7 |
| Q27138340 |
| (23E)-7beta,25-dihydroxy-9beta,19-cyclolanost-23-en-3-one |
| 9,19-Cyclolanost-23-en-3-one, 7,25-dihydroxy-, (7I(2),23E)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.6042 | 60.42% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6693 | 66.93% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8170 | 81.70% |
| OATP1B3 inhibitior | + | 0.9730 | 97.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8989 | 89.89% |
| P-glycoprotein inhibitior | - | 0.5563 | 55.63% |
| P-glycoprotein substrate | - | 0.6326 | 63.26% |
| CYP3A4 substrate | + | 0.6666 | 66.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8159 | 81.59% |
| CYP3A4 inhibition | - | 0.8467 | 84.67% |
| CYP2C9 inhibition | - | 0.8004 | 80.04% |
| CYP2C19 inhibition | - | 0.8569 | 85.69% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.8223 | 82.23% |
| CYP2C8 inhibition | - | 0.6265 | 62.65% |
| CYP inhibitory promiscuity | - | 0.7722 | 77.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6767 | 67.67% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | + | 0.5862 | 58.62% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.6745 | 67.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6680 | 66.80% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6697 | 66.97% |
| skin sensitisation | - | 0.5898 | 58.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6593 | 65.93% |
| Acute Oral Toxicity (c) | III | 0.5575 | 55.75% |
| Estrogen receptor binding | + | 0.8551 | 85.51% |
| Androgen receptor binding | + | 0.7238 | 72.38% |
| Thyroid receptor binding | + | 0.6979 | 69.79% |
| Glucocorticoid receptor binding | + | 0.8249 | 82.49% |
| Aromatase binding | + | 0.7919 | 79.19% |
| PPAR gamma | + | 0.5645 | 56.45% |
| Honey bee toxicity | - | 0.8081 | 80.81% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 98.83% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.26% | 82.69% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.04% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.47% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.70% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.39% | 89.34% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.25% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.79% | 94.45% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.44% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.79% | 99.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.66% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.34% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.16% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.97% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.87% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.25% | 95.89% |
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