(1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol
| Internal ID | ba886a4f-5cbf-4489-a487-09d48db662b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol |
| SMILES (Canonical) | CC1=CCCC(=CC=C(C(CC2(C(O2)CC1)C)O)C(C)C)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/C=C(\[C@H](C[C@]2([C@@H](O2)CC1)C)O)/C(C)C)/C |
| InChI | InChI=1S/C20H32O2/c1-14(2)17-11-9-15(3)7-6-8-16(4)10-12-19-20(5,22-19)13-18(17)21/h8-9,11,14,18-19,21H,6-7,10,12-13H2,1-5H3/b15-9+,16-8+,17-11-/t18-,19-,20-/m0/s1 |
| InChI Key | NPSBLVCLWPSNIZ-XHQPGYRNSA-N |
| Popularity | 2 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,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4f2b6a80-867b-11ee-af87-356b500fd982.jpg "2D Structure of (1S,3S,4Z,6E,10E,14S)-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7268 | 72.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4854 | 48.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9555 | 95.55% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7078 | 70.78% |
| P-glycoprotein inhibitior | - | 0.7283 | 72.83% |
| P-glycoprotein substrate | - | 0.8046 | 80.46% |
| CYP3A4 substrate | + | 0.5681 | 56.81% |
| CYP2C9 substrate | - | 0.8186 | 81.86% |
| CYP2D6 substrate | - | 0.7368 | 73.68% |
| CYP3A4 inhibition | - | 0.8075 | 80.75% |
| CYP2C9 inhibition | - | 0.7274 | 72.74% |
| CYP2C19 inhibition | - | 0.6432 | 64.32% |
| CYP2D6 inhibition | - | 0.9435 | 94.35% |
| CYP1A2 inhibition | + | 0.5852 | 58.52% |
| CYP2C8 inhibition | - | 0.8129 | 81.29% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5764 | 57.64% |
| Eye corrosion | - | 0.9691 | 96.91% |
| Eye irritation | - | 0.9790 | 97.90% |
| Skin irritation | + | 0.5625 | 56.25% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6850 | 68.50% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.5842 | 58.42% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5201 | 52.01% |
| Acute Oral Toxicity (c) | III | 0.6078 | 60.78% |
| Estrogen receptor binding | - | 0.5283 | 52.83% |
| Androgen receptor binding | - | 0.4929 | 49.29% |
| Thyroid receptor binding | + | 0.6619 | 66.19% |
| Glucocorticoid receptor binding | + | 0.6478 | 64.78% |
| Aromatase binding | - | 0.6721 | 67.21% |
| PPAR gamma | - | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.8672 | 86.72% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8149 | 81.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.94% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.09% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.28% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.85% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.30% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.93% | 96.61% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.21% | 93.40% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.93% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.63% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.10% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.89% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.70% | 97.14% |
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 | 23424635 |
| LOTUS | LTS0177544 |
| wikiData | Q105183367 |