CID 10497652
| Internal ID | 9c8f6002-1eb7-42de-b629-513492c41690 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3R,4aS,8R,9aR,9bR)-8-hydroxy-2-methyl-3-[(E)-non-1-enyl]-4a,7,8,9,9a,9b-hexahydro-3H-cyclopenta[f]chromen-5-one |
| SMILES (Canonical) | CCCCCCCC=CC1C(=CC2C3CC(CC3=CC(=O)C2O1)O)C |
| SMILES (Isomeric) | CCCCCCC/C=C/[C@@H]1C(=C[C@@H]2[C@H]3C[C@H](CC3=CC(=O)[C@H]2O1)O)C |
| InChI | InChI=1S/C22H32O3/c1-3-4-5-6-7-8-9-10-21-15(2)11-19-18-14-17(23)12-16(18)13-20(24)22(19)25-21/h9-11,13,17-19,21-23H,3-8,12,14H2,1-2H3/b10-9+/t17-,18-,19+,21+,22-/m0/s1 |
| InChI Key | ONCGMAFAIBLDNP-JPFIIEMTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.5403 | 54.03% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4799 | 47.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8302 | 83.02% |
| OATP1B3 inhibitior | + | 0.9859 | 98.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4536 | 45.36% |
| P-glycoprotein inhibitior | - | 0.5359 | 53.59% |
| P-glycoprotein substrate | - | 0.5123 | 51.23% |
| CYP3A4 substrate | + | 0.6015 | 60.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8678 | 86.78% |
| CYP3A4 inhibition | - | 0.6031 | 60.31% |
| CYP2C9 inhibition | - | 0.9279 | 92.79% |
| CYP2C19 inhibition | - | 0.8364 | 83.64% |
| CYP2D6 inhibition | - | 0.8918 | 89.18% |
| CYP1A2 inhibition | - | 0.7847 | 78.47% |
| CYP2C8 inhibition | - | 0.6129 | 61.29% |
| CYP inhibitory promiscuity | - | 0.7535 | 75.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6129 | 61.29% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8036 | 80.36% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6401 | 64.01% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5672 | 56.72% |
| Acute Oral Toxicity (c) | IV | 0.5163 | 51.63% |
| Estrogen receptor binding | + | 0.7520 | 75.20% |
| Androgen receptor binding | + | 0.7369 | 73.69% |
| Thyroid receptor binding | - | 0.5439 | 54.39% |
| Glucocorticoid receptor binding | + | 0.7910 | 79.10% |
| Aromatase binding | + | 0.5249 | 52.49% |
| PPAR gamma | - | 0.5365 | 53.65% |
| Honey bee toxicity | - | 0.9244 | 92.44% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7215 | 72.15% |
| Fish aquatic toxicity | + | 0.9609 | 96.09% |
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 | 97.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.67% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.26% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.61% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.32% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.83% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.95% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.05% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.48% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.43% | 98.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.21% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.80% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.73% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.47% | 89.34% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.38% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.30% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.62% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.05% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.85% | 97.36% |
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 | 10497652 |
| LOTUS | LTS0220399 |
| wikiData | Q105194590 |