Camphoratin C
| Internal ID | 770b21b1-06b4-48c8-b615-ddcb7a720877 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (6R)-6-[(3R,4R,5R,10S,13R,14R,17R)-3,4-dihydroxy-4,10,13-trimethyl-7,11-dioxo-1,2,3,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-19,22-23,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18-,19+,22-,23-,27+,28-,29-/m1/s1 |
| InChI Key | VQOGQXBQGQLQDY-JUVRMLKSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H42O6 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| CHEBI:70302 |
| CHEMBL1641966 |
| Q27138643 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.6361 | 63.61% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8305 | 83.05% |
| OATP2B1 inhibitior | - | 0.5721 | 57.21% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.7878 | 78.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7303 | 73.03% |
| BSEP inhibitior | + | 0.7179 | 71.79% |
| P-glycoprotein inhibitior | - | 0.4449 | 44.49% |
| P-glycoprotein substrate | - | 0.6510 | 65.10% |
| CYP3A4 substrate | + | 0.6788 | 67.88% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.7481 | 74.81% |
| CYP2C9 inhibition | - | 0.9109 | 91.09% |
| CYP2C19 inhibition | - | 0.8625 | 86.25% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9304 | 93.04% |
| CYP2C8 inhibition | - | 0.7150 | 71.50% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7026 | 70.26% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | + | 0.7383 | 73.83% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.6064 | 60.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4373 | 43.73% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6255 | 62.55% |
| skin sensitisation | - | 0.8071 | 80.71% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.7395 | 73.95% |
| Acute Oral Toxicity (c) | III | 0.4185 | 41.85% |
| Estrogen receptor binding | + | 0.7260 | 72.60% |
| Androgen receptor binding | + | 0.7399 | 73.99% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | + | 0.8119 | 81.19% |
| Aromatase binding | + | 0.7203 | 72.03% |
| PPAR gamma | + | 0.5967 | 59.67% |
| Honey bee toxicity | - | 0.8041 | 80.41% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.24% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.00% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.65% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.52% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.28% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.67% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.75% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.95% | 85.31% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.26% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.92% | 93.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.91% | 98.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.10% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.90% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.55% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.36% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.26% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.94% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.79% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.73% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.08% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.92% | 96.90% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.91% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.71% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.60% | 93.03% |
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 | 50900755 |
| LOTUS | LTS0026659 |
| wikiData | Q27138643 |