petrosaspongiolide K
| Internal ID | 4bb736a8-fb0a-433e-8d8a-e7c75d417ffe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 2-[(4aR,4bS,6aS,7S,10aR,10bS,12aR)-7-(hydroxymethyl)-4b,7,10a-trimethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl]acetic acid |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CCC4C3CC(=O)C(=C4)CC(=O)O)C)C)CO |
| SMILES (Isomeric) | C[C@@]1(CCC[C@]2([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@H]3CC(=O)C(=C4)CC(=O)O)C)C)CO |
| InChI | InChI=1S/C24H36O4/c1-22(14-25)8-4-9-24(3)19(22)7-10-23(2)17-13-18(26)16(12-21(27)28)11-15(17)5-6-20(23)24/h11,15,17,19-20,25H,4-10,12-14H2,1-3H3,(H,27,28)/t15-,17-,19-,20+,22-,23+,24+/m1/s1 |
| InChI Key | CHJONXUANHYMAN-AVPWELETSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H36O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL522561 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8758 | 87.58% |
| OATP2B1 inhibitior | - | 0.8647 | 86.47% |
| OATP1B1 inhibitior | + | 0.8006 | 80.06% |
| OATP1B3 inhibitior | + | 0.8475 | 84.75% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5787 | 57.87% |
| BSEP inhibitior | + | 0.7397 | 73.97% |
| P-glycoprotein inhibitior | - | 0.6006 | 60.06% |
| P-glycoprotein substrate | - | 0.8689 | 86.89% |
| CYP3A4 substrate | + | 0.6267 | 62.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9132 | 91.32% |
| CYP3A4 inhibition | - | 0.5211 | 52.11% |
| CYP2C9 inhibition | - | 0.9326 | 93.26% |
| CYP2C19 inhibition | - | 0.9584 | 95.84% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.9241 | 92.41% |
| CYP2C8 inhibition | - | 0.8111 | 81.11% |
| CYP inhibitory promiscuity | - | 0.9208 | 92.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7201 | 72.01% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9637 | 96.37% |
| Skin irritation | + | 0.5537 | 55.37% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.8373 | 83.73% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7214 | 72.14% |
| Acute Oral Toxicity (c) | III | 0.7915 | 79.15% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.5866 | 58.66% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.8243 | 82.43% |
| Aromatase binding | + | 0.7839 | 78.39% |
| PPAR gamma | + | 0.5375 | 53.75% |
| Honey bee toxicity | - | 0.8946 | 89.46% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7356 | 73.56% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 95.94% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.13% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.52% | 96.09% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.99% | 98.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.84% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.57% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.97% | 97.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.36% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.34% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.79% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.75% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44583738 |
| LOTUS | LTS0120419 |
| wikiData | Q104958887 |