2,3,6-Trihydroxycaryol-5-en-7-one
| Internal ID | 8fe2a7b6-dcaf-42a5-b186-640481fc2da6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (5R,6R,7S,8R)-6,7,10-trihydroxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodec-9-en-11-one |
| SMILES (Canonical) | CC1(CC2C1C(C(C3(CC2C(=O)C(=C3)O)C)O)O)C |
| SMILES (Isomeric) | C[C@]12CC(C3CC([C@@H]3[C@H]([C@H]1O)O)(C)C)C(=O)C(=C2)O |
| InChI | InChI=1S/C15H22O4/c1-14(2)4-7-8-5-15(3,6-9(16)11(8)17)13(19)12(18)10(7)14/h6-8,10,12-13,16,18-19H,4-5H2,1-3H3/t7?,8?,10-,12+,13+,15+/m0/s1 |
| InChI Key | HLOLZJQTBAHVLG-JNVPVNBGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (5R,6R,7S,8R)-6,7,10-trihydroxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodec-9-en-11-one |
| (5R,6R,7S,8R)-6,7,10-trihydroxy-4,4,8-trimethyltricyclo(6.3.1.02,5)dodec-9-en-11-one |
| RefChem:81446 |
| CHEBI:217788 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | - | 0.6353 | 63.53% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7625 | 76.25% |
| OATP2B1 inhibitior | - | 0.8472 | 84.72% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9115 | 91.15% |
| P-glycoprotein inhibitior | - | 0.9445 | 94.45% |
| P-glycoprotein substrate | - | 0.8516 | 85.16% |
| CYP3A4 substrate | + | 0.5717 | 57.17% |
| CYP2C9 substrate | - | 0.7688 | 76.88% |
| CYP2D6 substrate | - | 0.8379 | 83.79% |
| CYP3A4 inhibition | + | 0.6219 | 62.19% |
| CYP2C9 inhibition | - | 0.7634 | 76.34% |
| CYP2C19 inhibition | - | 0.7668 | 76.68% |
| CYP2D6 inhibition | - | 0.8829 | 88.29% |
| CYP1A2 inhibition | - | 0.7185 | 71.85% |
| CYP2C8 inhibition | - | 0.9242 | 92.42% |
| CYP inhibitory promiscuity | - | 0.8762 | 87.62% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5406 | 54.06% |
| Eye corrosion | - | 0.9709 | 97.09% |
| Eye irritation | - | 0.9237 | 92.37% |
| Skin irritation | - | 0.5802 | 58.02% |
| Skin corrosion | - | 0.8698 | 86.98% |
| Ames mutagenesis | - | 0.6778 | 67.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6885 | 68.85% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.5697 | 56.97% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5505 | 55.05% |
| Acute Oral Toxicity (c) | III | 0.6111 | 61.11% |
| Estrogen receptor binding | + | 0.6739 | 67.39% |
| Androgen receptor binding | - | 0.4916 | 49.16% |
| Thyroid receptor binding | - | 0.6775 | 67.75% |
| Glucocorticoid receptor binding | + | 0.5760 | 57.60% |
| Aromatase binding | - | 0.6587 | 65.87% |
| PPAR gamma | - | 0.7667 | 76.67% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 | 95.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.26% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.28% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.57% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.38% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.93% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588632 |
| LOTUS | LTS0192718 |
| wikiData | Q105030244 |