3,6-Dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol
| Internal ID | f0e7e94f-67ca-4a91-9a1c-048f55adf54d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 3,6-dimethyl-2-methylidene-1,5,5a,6,7,8,8a,8b-octahydro-as-indacene-1,3,8-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-7-6-11(16)12-9(7)4-5-10-13(12)14(17)8(2)15(10,3)18/h5,7,9,11-14,16-18H,2,4,6H2,1,3H3 |
| InChI Key | PYQVJGJRCRIBAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.5503 | 55.03% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6836 | 68.36% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9301 | 93.01% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8588 | 85.88% |
| BSEP inhibitior | - | 0.9761 | 97.61% |
| P-glycoprotein inhibitior | - | 0.9456 | 94.56% |
| P-glycoprotein substrate | - | 0.8110 | 81.10% |
| CYP3A4 substrate | + | 0.5707 | 57.07% |
| CYP2C9 substrate | - | 0.5832 | 58.32% |
| CYP2D6 substrate | - | 0.7279 | 72.79% |
| CYP3A4 inhibition | - | 0.7917 | 79.17% |
| CYP2C9 inhibition | - | 0.8568 | 85.68% |
| CYP2C19 inhibition | - | 0.8173 | 81.73% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.7426 | 74.26% |
| CYP2C8 inhibition | - | 0.7469 | 74.69% |
| CYP inhibitory promiscuity | - | 0.7759 | 77.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5021 | 50.21% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9354 | 93.54% |
| Skin irritation | + | 0.5242 | 52.42% |
| Skin corrosion | - | 0.9117 | 91.17% |
| Ames mutagenesis | - | 0.6398 | 63.98% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6887 | 68.87% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6183 | 61.83% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5642 | 56.42% |
| Acute Oral Toxicity (c) | I | 0.4769 | 47.69% |
| Estrogen receptor binding | - | 0.5550 | 55.50% |
| Androgen receptor binding | - | 0.5146 | 51.46% |
| Thyroid receptor binding | + | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | - | 0.5683 | 56.83% |
| Aromatase binding | - | 0.6712 | 67.12% |
| PPAR gamma | - | 0.5642 | 56.42% |
| Honey bee toxicity | - | 0.8132 | 81.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9864 | 98.64% |
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 | 94.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.07% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.12% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.69% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.00% | 86.33% |
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 | 163023938 |
| LOTUS | LTS0275933 |
| wikiData | Q104195565 |