(+)-(1R,5S,6R,7S,10R)-Cadinan-4(11)-Ene-1,5-Diol
| Internal ID | abb42f76-5ecc-4311-bb97-1029c4f92800 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4aR,5R,8S,8aR)-5-methyl-2-methylidene-8-propan-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalene-1,4a-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13-,14-,15-/m1/s1 |
| InChI Key | DQLZODFYAUOOHY-XLWJZTARSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (+)-(1R,5S,6R,7S,10R)-cadinan-4(11)-ene-1,5-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6451 | 64.51% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5277 | 52.77% |
| OATP2B1 inhibitior | - | 0.8478 | 84.78% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.8322 | 83.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9112 | 91.12% |
| P-glycoprotein inhibitior | - | 0.9361 | 93.61% |
| P-glycoprotein substrate | - | 0.8112 | 81.12% |
| CYP3A4 substrate | + | 0.5116 | 51.16% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7094 | 70.94% |
| CYP3A4 inhibition | - | 0.7930 | 79.30% |
| CYP2C9 inhibition | - | 0.7950 | 79.50% |
| CYP2C19 inhibition | - | 0.6312 | 63.12% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.7734 | 77.34% |
| CYP2C8 inhibition | - | 0.9143 | 91.43% |
| CYP inhibitory promiscuity | - | 0.7568 | 75.68% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.5074 | 50.74% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6848 | 68.48% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5918 | 59.18% |
| skin sensitisation | + | 0.5053 | 50.53% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7012 | 70.12% |
| Acute Oral Toxicity (c) | I | 0.7240 | 72.40% |
| Estrogen receptor binding | - | 0.6375 | 63.75% |
| Androgen receptor binding | - | 0.5293 | 52.93% |
| Thyroid receptor binding | - | 0.6132 | 61.32% |
| Glucocorticoid receptor binding | - | 0.5285 | 52.85% |
| Aromatase binding | - | 0.7377 | 73.77% |
| PPAR gamma | - | 0.7908 | 79.08% |
| Honey bee toxicity | - | 0.9088 | 90.88% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.81% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.22% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.15% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.46% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.16% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.46% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21589752 |
| LOTUS | LTS0183900 |
| wikiData | Q77574178 |