(1S,3S,4E,8E,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-3-ol
| Internal ID | e5dc8040-5b91-4083-940b-3e2dd9db120e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3S,4E,8E,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-3-ol |
| SMILES (Canonical) | CC1=CC=C(CCC2(C(O2)CC(C(=CCC1)C)O)C)C(C)C |
| SMILES (Isomeric) | C/C/1=C\C=C(/CC[C@]2([C@@H](O2)C[C@@H](/C(=C/CC1)/C)O)C)\C(C)C |
| InChI | InChI=1S/C20H32O2/c1-14(2)17-10-9-15(3)7-6-8-16(4)18(21)13-19-20(5,22-19)12-11-17/h8-10,14,18-19,21H,6-7,11-13H2,1-5H3/b15-9+,16-8+,17-10+/t18-,19-,20-/m0/s1 |
| InChI Key | SVRJISCYOWOJGJ-UUFNTYCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,3S,4E,8E,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/e9b69530-8549-11ee-871e-7742607a543a.jpg "2D Structure of (1S,3S,4E,8E,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.8157 | 81.57% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4933 | 49.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9718 | 97.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7248 | 72.48% |
| P-glycoprotein inhibitior | - | 0.6905 | 69.05% |
| P-glycoprotein substrate | - | 0.7375 | 73.75% |
| CYP3A4 substrate | + | 0.5735 | 57.35% |
| CYP2C9 substrate | - | 0.8186 | 81.86% |
| CYP2D6 substrate | - | 0.7368 | 73.68% |
| CYP3A4 inhibition | - | 0.8047 | 80.47% |
| CYP2C9 inhibition | - | 0.6726 | 67.26% |
| CYP2C19 inhibition | - | 0.5514 | 55.14% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | + | 0.5970 | 59.70% |
| CYP2C8 inhibition | - | 0.7832 | 78.32% |
| CYP inhibitory promiscuity | - | 0.9050 | 90.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.9714 | 97.14% |
| Skin irritation | + | 0.5681 | 56.81% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7739 | 77.39% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6555 | 65.55% |
| skin sensitisation | + | 0.5197 | 51.97% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | - | 0.5395 | 53.95% |
| Androgen receptor binding | - | 0.6163 | 61.63% |
| Thyroid receptor binding | + | 0.7019 | 70.19% |
| Glucocorticoid receptor binding | + | 0.6734 | 67.34% |
| Aromatase binding | - | 0.6180 | 61.80% |
| PPAR gamma | - | 0.5747 | 57.47% |
| Honey bee toxicity | - | 0.8005 | 80.05% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8383 | 83.83% |
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 | 94.80% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.32% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.45% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.16% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.71% | 89.63% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.58% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.25% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
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 | 162865896 |
| LOTUS | LTS0041414 |
| wikiData | Q105262395 |