(1S,4S,9R,12S)-3-hydroxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one
| Internal ID | 840382fc-be73-4ed5-be14-fa280d36116b |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | (1S,4S,9R,12S)-3-hydroxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one |
| SMILES (Canonical) | CC1C2=C(CCC3C2C(OC3O)OC1=O)C4(CCCC(C4)(C)C)C |
| SMILES (Isomeric) | C[C@@H]1C2=C(CC[C@H]3[C@@H]2[C@@H](OC3O)OC1=O)[C@]4(CCCC(C4)(C)C)C |
| InChI | InChI=1S/C20H30O4/c1-11-14-13(20(4)9-5-8-19(2,3)10-20)7-6-12-15(14)18(23-16(11)21)24-17(12)22/h11-12,15,17-18,22H,5-10H2,1-4H3/t11-,12+,15+,17?,18-,20+/m1/s1 |
| InChI Key | HSDXELNXVWXRNR-ZIZASFCRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,4S,9R,12S)-3-hydroxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/475e7190-8712-11ee-b699-d5b2b302daa3.jpg "2D Structure of (1S,4S,9R,12S)-3-hydroxy-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-en-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.7084 | 70.84% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8077 | 80.77% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | - | 0.2242 | 22.42% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7071 | 70.71% |
| BSEP inhibitior | - | 0.7269 | 72.69% |
| P-glycoprotein inhibitior | - | 0.7061 | 70.61% |
| P-glycoprotein substrate | - | 0.7790 | 77.90% |
| CYP3A4 substrate | + | 0.6478 | 64.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8158 | 81.58% |
| CYP2C9 inhibition | - | 0.7240 | 72.40% |
| CYP2C19 inhibition | - | 0.7949 | 79.49% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.6783 | 67.83% |
| CYP2C8 inhibition | - | 0.8774 | 87.74% |
| CYP inhibitory promiscuity | - | 0.8561 | 85.61% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5314 | 53.14% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8398 | 83.98% |
| Skin irritation | - | 0.5574 | 55.74% |
| Skin corrosion | - | 0.9198 | 91.98% |
| Ames mutagenesis | - | 0.5665 | 56.65% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4705 | 47.05% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.7192 | 71.92% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6237 | 62.37% |
| Acute Oral Toxicity (c) | III | 0.3863 | 38.63% |
| Estrogen receptor binding | + | 0.7287 | 72.87% |
| Androgen receptor binding | + | 0.7701 | 77.01% |
| Thyroid receptor binding | + | 0.7123 | 71.23% |
| Glucocorticoid receptor binding | + | 0.7511 | 75.11% |
| Aromatase binding | - | 0.6344 | 63.44% |
| PPAR gamma | + | 0.5300 | 53.00% |
| Honey bee toxicity | - | 0.8853 | 88.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.92% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.51% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.01% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.70% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.63% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.29% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.48% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.39% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.96% | 97.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.66% | 92.50% |
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 | 101590144 |
| LOTUS | LTS0198396 |
| wikiData | Q105032993 |