Laurenditerpenol
| Internal ID | 39f7b14d-ebf1-428b-8ec0-40c1b04e6b97 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S)-3-methyl-6-[4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O2/c1-13-6-8-16(18(21)12-13)14(2)7-9-17-15(3)19(4)10-11-20(17,5)22-19/h12,14-18,21H,6-11H2,1-5H3/t14?,15-,16?,17-,18-,19+,20-/m1/s1 |
| InChI Key | JTUWBMRONSWGPE-ICSQUKMHSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.71 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL484229 |
| BDBM50478509 |
| (1S)-3-methyl-6-[4-[(1R,2R,3R,4S)-1,3,4-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6567 | 65.67% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5323 | 53.23% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9207 | 92.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7470 | 74.70% |
| P-glycoprotein inhibitior | - | 0.8063 | 80.63% |
| P-glycoprotein substrate | - | 0.6877 | 68.77% |
| CYP3A4 substrate | + | 0.5984 | 59.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7334 | 73.34% |
| CYP3A4 inhibition | + | 0.5291 | 52.91% |
| CYP2C9 inhibition | - | 0.8371 | 83.71% |
| CYP2C19 inhibition | - | 0.5849 | 58.49% |
| CYP2D6 inhibition | - | 0.9369 | 93.69% |
| CYP1A2 inhibition | - | 0.7234 | 72.34% |
| CYP2C8 inhibition | - | 0.8391 | 83.91% |
| CYP inhibitory promiscuity | - | 0.5802 | 58.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5319 | 53.19% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9372 | 93.72% |
| Skin irritation | - | 0.5290 | 52.90% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6207 | 62.07% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6404 | 64.04% |
| skin sensitisation | - | 0.5767 | 57.67% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6551 | 65.51% |
| Acute Oral Toxicity (c) | III | 0.7302 | 73.02% |
| Estrogen receptor binding | + | 0.6815 | 68.15% |
| Androgen receptor binding | + | 0.5754 | 57.54% |
| Thyroid receptor binding | + | 0.6580 | 65.80% |
| Glucocorticoid receptor binding | + | 0.6120 | 61.20% |
| Aromatase binding | - | 0.5609 | 56.09% |
| PPAR gamma | - | 0.6268 | 62.68% |
| Honey bee toxicity | - | 0.8653 | 86.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha |
820 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.61% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.55% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.12% | 97.25% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.09% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.14% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.10% | 97.79% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.89% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.40% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.91% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.18% | 100.00% |
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 | 11174259 |
| LOTUS | LTS0267438 |
| wikiData | Q105135018 |