1-(hydroxymethyl)-6,6-dimethyl-4-prop-1-en-2-yl-2,3,3a,5,7,7a-hexahydro-1H-inden-4-ol
| Internal ID | 3bcd2230-5056-45ce-a7be-4b8bb130c227 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1-(hydroxymethyl)-6,6-dimethyl-4-prop-1-en-2-yl-2,3,3a,5,7,7a-hexahydro-1H-inden-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-10(2)15(17)9-14(3,4)7-12-11(8-16)5-6-13(12)15/h11-13,16-17H,1,5-9H2,2-4H3 |
| InChI Key | NCDABFRVOGLXAB-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 | 3.10 |
| Atomic LogP (AlogP) | 2.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6148 | 61.48% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5679 | 56.79% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.9394 | 93.94% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7135 | 71.35% |
| BSEP inhibitior | - | 0.8854 | 88.54% |
| P-glycoprotein inhibitior | - | 0.9423 | 94.23% |
| P-glycoprotein substrate | - | 0.7944 | 79.44% |
| CYP3A4 substrate | + | 0.5725 | 57.25% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.8544 | 85.44% |
| CYP2C19 inhibition | - | 0.8824 | 88.24% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.8562 | 85.62% |
| CYP2C8 inhibition | - | 0.8466 | 84.66% |
| CYP inhibitory promiscuity | - | 0.7634 | 76.34% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6580 | 65.80% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.5329 | 53.29% |
| Skin irritation | - | 0.6341 | 63.41% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.7078 | 70.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5334 | 53.34% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.4783 | 47.83% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6182 | 61.82% |
| Acute Oral Toxicity (c) | III | 0.8237 | 82.37% |
| Estrogen receptor binding | - | 0.5279 | 52.79% |
| Androgen receptor binding | + | 0.6369 | 63.69% |
| Thyroid receptor binding | - | 0.6011 | 60.11% |
| Glucocorticoid receptor binding | - | 0.4765 | 47.65% |
| Aromatase binding | - | 0.6602 | 66.02% |
| PPAR gamma | - | 0.7270 | 72.70% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9457 | 94.57% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.62% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.04% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.68% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.45% | 85.14% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 84.53% | 95.42% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.84% | 96.61% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.71% | 91.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.13% | 95.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.54% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.31% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163064399 |
| LOTUS | LTS0234329 |
| wikiData | Q104172287 |