2a,9a,11-Trihydroxy-6-oxodrim-7-ene
| Internal ID | 35e34988-91fe-414a-8f8f-94f1e7451124 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4aS,6S,8aS)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one |
| SMILES (Canonical) | CC1=CC(=O)C2C(CC(CC2(C1(CO)O)C)O)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]2[C@@](C1(CO)O)(C[C@H](CC2(C)C)O)C |
| InChI | InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12-,14-,15?/m0/s1 |
| InChI Key | MMMVWBXLRFTTSV-RPRPDUKKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O4 |
| Molecular Weight | 268.35 g/mol |
| Exact Mass | 268.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.7351 | 73.51% |
| Blood Brain Barrier | - | 0.5115 | 51.15% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8374 | 83.74% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.8682 | 86.82% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | - | 0.9671 | 96.71% |
| P-glycoprotein substrate | - | 0.8671 | 86.71% |
| CYP3A4 substrate | + | 0.5820 | 58.20% |
| CYP2C9 substrate | - | 0.8204 | 82.04% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.6622 | 66.22% |
| CYP2C9 inhibition | - | 0.8695 | 86.95% |
| CYP2C19 inhibition | - | 0.8816 | 88.16% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.8780 | 87.80% |
| CYP2C8 inhibition | - | 0.9261 | 92.61% |
| CYP inhibitory promiscuity | - | 0.9030 | 90.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7224 | 72.24% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.6791 | 67.91% |
| Skin irritation | - | 0.6531 | 65.31% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6333 | 63.33% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5190 | 51.90% |
| skin sensitisation | - | 0.7323 | 73.23% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5335 | 53.35% |
| Acute Oral Toxicity (c) | III | 0.7178 | 71.78% |
| Estrogen receptor binding | - | 0.5095 | 50.95% |
| Androgen receptor binding | + | 0.6499 | 64.99% |
| Thyroid receptor binding | - | 0.4950 | 49.50% |
| Glucocorticoid receptor binding | + | 0.6748 | 67.48% |
| Aromatase binding | - | 0.5728 | 57.28% |
| PPAR gamma | - | 0.8000 | 80.00% |
| Honey bee toxicity | - | 0.8968 | 89.68% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.32% | 85.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.71% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.41% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.94% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.71% | 95.93% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.18% | 86.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.17% | 97.09% |
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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| PubChem | 139585476 |
| LOTUS | LTS0140927 |
| wikiData | Q77423295 |