2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol
| Internal ID | 33c1ffcc-74a6-4004-b881-fc1b487a0f88 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,5-dimethyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-1H-naphthalene-1,4a-diol |
| SMILES (Canonical) | CC1CCC(C2C1(CC=C(C2O)C)O)C(C)C |
| SMILES (Isomeric) | CC1CCC(C2C1(CC=C(C2O)C)O)C(C)C |
| InChI | InChI=1S/C15H26O2/c1-9(2)12-6-5-11(4)15(17)8-7-10(3)14(16)13(12)15/h7,9,11-14,16-17H,5-6,8H2,1-4H3 |
| InChI Key | DICWRYPRNPIQED-UHFFFAOYSA-N |
| Popularity | 0 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 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.6481 | 64.81% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4545 | 45.45% |
| OATP2B1 inhibitior | - | 0.8487 | 84.87% |
| OATP1B1 inhibitior | + | 0.9399 | 93.99% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8914 | 89.14% |
| P-glycoprotein inhibitior | - | 0.9468 | 94.68% |
| P-glycoprotein substrate | - | 0.7461 | 74.61% |
| CYP3A4 substrate | - | 0.5273 | 52.73% |
| CYP2C9 substrate | - | 0.7574 | 75.74% |
| CYP2D6 substrate | - | 0.7094 | 70.94% |
| CYP3A4 inhibition | - | 0.8137 | 81.37% |
| CYP2C9 inhibition | - | 0.8039 | 80.39% |
| CYP2C19 inhibition | - | 0.6872 | 68.72% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.7586 | 75.86% |
| CYP2C8 inhibition | - | 0.9234 | 92.34% |
| CYP inhibitory promiscuity | - | 0.7306 | 73.06% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5575 | 55.75% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8295 | 82.95% |
| Skin irritation | + | 0.5195 | 51.95% |
| Skin corrosion | - | 0.9474 | 94.74% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6642 | 66.42% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | + | 0.5252 | 52.52% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6770 | 67.70% |
| Acute Oral Toxicity (c) | I | 0.6303 | 63.03% |
| Estrogen receptor binding | - | 0.6909 | 69.09% |
| Androgen receptor binding | - | 0.5692 | 56.92% |
| Thyroid receptor binding | - | 0.6272 | 62.72% |
| Glucocorticoid receptor binding | - | 0.5826 | 58.26% |
| Aromatase binding | - | 0.8303 | 83.03% |
| PPAR gamma | - | 0.7549 | 75.49% |
| Honey bee toxicity | - | 0.9349 | 93.49% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 91.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.20% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.01% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.93% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.55% | 96.47% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.64% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.58% | 93.56% |
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 | 85420208 |
| LOTUS | LTS0046314 |
| wikiData | Q104981154 |