(1R,2S,5S,7S,10E,13S,14R)-2,7,11-trimethyl-14-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-ol
| Internal ID | 14c71630-5771-44ae-93da-b7f36970bbd5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,5S,7S,10E,13S,14R)-2,7,11-trimethyl-14-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-ol |
| SMILES (Canonical) | CC1=CCCC2(C(O2)CCC(C3CC(C(C1)O3)C(=C)C)(C)O)C |
| SMILES (Isomeric) | C/C/1=C\CC[C@]2([C@@H](O2)CC[C@]([C@H]3C[C@@H]([C@H](C1)O3)C(=C)C)(C)O)C |
| InChI | InChI=1S/C20H32O3/c1-13(2)15-12-18-19(4,21)10-8-17-20(5,23-17)9-6-7-14(3)11-16(15)22-18/h7,15-18,21H,1,6,8-12H2,2-5H3/b14-7+/t15-,16+,17+,18-,19+,20+/m1/s1 |
| InChI Key | UORKGCGVAYLWPF-OWPNWBAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 42.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,7S,10E,13S,14R)-2,7,11-trimethyl-14-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6eb617e0-83e6-11ee-9592-193d1c93f0da.jpg "2D Structure of (1R,2S,5S,7S,10E,13S,14R)-2,7,11-trimethyl-14-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.05,7]hexadec-10-en-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.6591 | 65.91% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4459 | 44.59% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7214 | 72.14% |
| P-glycoprotein inhibitior | - | 0.8245 | 82.45% |
| P-glycoprotein substrate | - | 0.7085 | 70.85% |
| CYP3A4 substrate | + | 0.6134 | 61.34% |
| CYP2C9 substrate | - | 0.7709 | 77.09% |
| CYP2D6 substrate | - | 0.7616 | 76.16% |
| CYP3A4 inhibition | - | 0.7472 | 74.72% |
| CYP2C9 inhibition | - | 0.7575 | 75.75% |
| CYP2C19 inhibition | - | 0.7590 | 75.90% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | + | 0.5582 | 55.82% |
| CYP2C8 inhibition | + | 0.4638 | 46.38% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9749 | 97.49% |
| Eye irritation | - | 0.8770 | 87.70% |
| Skin irritation | - | 0.5735 | 57.35% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.6564 | 65.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4408 | 44.08% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6414 | 64.14% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7297 | 72.97% |
| Acute Oral Toxicity (c) | III | 0.6086 | 60.86% |
| Estrogen receptor binding | + | 0.7493 | 74.93% |
| Androgen receptor binding | - | 0.6036 | 60.36% |
| Thyroid receptor binding | + | 0.6493 | 64.93% |
| Glucocorticoid receptor binding | + | 0.8479 | 84.79% |
| Aromatase binding | + | 0.5513 | 55.13% |
| PPAR gamma | + | 0.6892 | 68.92% |
| Honey bee toxicity | - | 0.6923 | 69.23% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8728 | 87.28% |
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 | 97.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.64% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.86% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.10% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.04% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.64% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.28% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.06% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.14% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.52% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.12% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.06% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163191326 |
| LOTUS | LTS0256177 |
| wikiData | Q105222689 |