(2R)-2-[[(1S,4aS,6R,9aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-methylidene-2,3,4,5,6,8,9,9a-octahydrobenzo[7]annulen-6-yl]methyl]-5-(furan-3-yl)pentan-1-ol
| Internal ID | 1b202957-dc80-4dcf-8bfe-b656fe06f16c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2R)-2-[[(1S,4aS,6R,9aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-methylidene-2,3,4,5,6,8,9,9a-octahydrobenzo[7]annulen-6-yl]methyl]-5-(furan-3-yl)pentan-1-ol |
| SMILES (Canonical) | CC12CCCC(C1CCC(=C)C(C2)CC(CCCC3=COC=C3)CO)(C)CO |
| SMILES (Isomeric) | C[C@@]12CCC[C@]([C@H]1CCC(=C)[C@@H](C2)C[C@@H](CCCC3=COC=C3)CO)(C)CO |
| InChI | InChI=1S/C25H40O3/c1-19-8-9-23-24(2,11-5-12-25(23,3)18-27)15-22(19)14-21(16-26)7-4-6-20-10-13-28-17-20/h10,13,17,21-23,26-27H,1,4-9,11-12,14-16,18H2,2-3H3/t21-,22-,23+,24+,25-/m1/s1 |
| InChI Key | WLIOJKHPSJIRCX-WJGLBBAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O3 |
| Molecular Weight | 388.60 g/mol |
| Exact Mass | 388.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 53.60 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.76 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[[(1S,4aS,6R,9aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-methylidene-2,3,4,5,6,8,9,9a-octahydrobenzo[7]annulen-6-yl]methyl]-5-(furan-3-yl)pentan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e9d55ed0-85b7-11ee-9aba-fff3a7fd97aa.jpg "2D Structure of (2R)-2-[[(1S,4aS,6R,9aS)-1-(hydroxymethyl)-1,4a-dimethyl-7-methylidene-2,3,4,5,6,8,9,9a-octahydrobenzo[7]annulen-6-yl]methyl]-5-(furan-3-yl)pentan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | - | 0.5569 | 55.69% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.5342 | 53.42% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.7378 | 73.78% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.5964 | 59.64% |
| BSEP inhibitior | + | 0.8676 | 86.76% |
| P-glycoprotein inhibitior | - | 0.6650 | 66.50% |
| P-glycoprotein substrate | + | 0.5147 | 51.47% |
| CYP3A4 substrate | + | 0.6905 | 69.05% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7001 | 70.01% |
| CYP3A4 inhibition | + | 0.5263 | 52.63% |
| CYP2C9 inhibition | - | 0.7031 | 70.31% |
| CYP2C19 inhibition | - | 0.6406 | 64.06% |
| CYP2D6 inhibition | - | 0.8618 | 86.18% |
| CYP1A2 inhibition | - | 0.6333 | 63.33% |
| CYP2C8 inhibition | + | 0.6352 | 63.52% |
| CYP inhibitory promiscuity | - | 0.5500 | 55.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5874 | 58.74% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.9490 | 94.90% |
| Skin irritation | - | 0.7801 | 78.01% |
| Skin corrosion | - | 0.9481 | 94.81% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8067 | 80.67% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6643 | 66.43% |
| skin sensitisation | - | 0.6914 | 69.14% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5469 | 54.69% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7559 | 75.59% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.7668 | 76.68% |
| Androgen receptor binding | + | 0.5992 | 59.92% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.7383 | 73.83% |
| Aromatase binding | + | 0.6179 | 61.79% |
| PPAR gamma | + | 0.5785 | 57.85% |
| Honey bee toxicity | - | 0.8734 | 87.34% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 98.00% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.98% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.10% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.80% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.12% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.04% | 95.93% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.40% | 96.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.14% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.05% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.89% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.48% | 100.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.08% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.57% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.27% | 91.71% |
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 | 162938798 |
| LOTUS | LTS0039386 |
| wikiData | Q105307985 |