Drim-68(12)-dien-9alpha,11-diol
| Internal ID | 88aa2a11-5d48-4005-9dfa-1f753d96999c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,4aS,8aS)-1-(hydroxymethyl)-5,5,8a-trimethyl-2-methylidene-4a,6,7,8-tetrahydronaphthalen-1-ol |
| SMILES (Canonical) | CC1(CCCC2(C1C=CC(=C)C2(CO)O)C)C |
| SMILES (Isomeric) | C[C@]12CCCC([C@@H]1C=CC(=C)[C@@]2(CO)O)(C)C |
| InChI | InChI=1S/C15H24O2/c1-11-6-7-12-13(2,3)8-5-9-14(12,4)15(11,17)10-16/h6-7,12,16-17H,1,5,8-10H2,2-4H3/t12-,14-,15+/m0/s1 |
| InChI Key | XNIDYKVHDSECQN-AEGPPILISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| AKOS040762590 |
| Drim-68(12)-dien-9alpha,11-diol |
| 2193060-25-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.8654 | 86.54% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6037 | 60.37% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.8557 | 85.57% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6042 | 60.42% |
| BSEP inhibitior | - | 0.9098 | 90.98% |
| P-glycoprotein inhibitior | - | 0.9660 | 96.60% |
| P-glycoprotein substrate | - | 0.8950 | 89.50% |
| CYP3A4 substrate | + | 0.5544 | 55.44% |
| CYP2C9 substrate | - | 0.7880 | 78.80% |
| CYP2D6 substrate | - | 0.8209 | 82.09% |
| CYP3A4 inhibition | - | 0.7685 | 76.85% |
| CYP2C9 inhibition | - | 0.8565 | 85.65% |
| CYP2C19 inhibition | - | 0.8010 | 80.10% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.8528 | 85.28% |
| CYP2C8 inhibition | - | 0.8651 | 86.51% |
| CYP inhibitory promiscuity | - | 0.8456 | 84.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7177 | 71.77% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | + | 0.5777 | 57.77% |
| Skin irritation | - | 0.6316 | 63.16% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5449 | 54.49% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5975 | 59.75% |
| skin sensitisation | - | 0.6478 | 64.78% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7637 | 76.37% |
| Acute Oral Toxicity (c) | III | 0.7833 | 78.33% |
| Estrogen receptor binding | - | 0.5788 | 57.88% |
| Androgen receptor binding | - | 0.5321 | 53.21% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5789 | 57.89% |
| Aromatase binding | - | 0.6214 | 62.14% |
| PPAR gamma | - | 0.7373 | 73.73% |
| Honey bee toxicity | - | 0.9131 | 91.31% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 96.12% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.73% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.68% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.46% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.86% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591338 |
| LOTUS | LTS0179763 |
| wikiData | Q105331681 |