(3R)-3-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-6,6-dimethyl-1,2-dioxin-3-ol
| Internal ID | 5db329a7-d745-4acf-adc4-f5193b43be92 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3R)-3-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-6,6-dimethyl-1,2-dioxin-3-ol |
| SMILES (Canonical) | CC1(C=CC(OO1)(C2(CC3C2CCC4(C(O4)CCC3=C)C)C)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@@H](C[C@]3(C)[C@]4(C=CC(OO4)(C)C)O)C(=C)CC[C@@H]1O2 |
| InChI | InChI=1S/C20H30O4/c1-13-6-7-16-19(5,22-16)9-8-15-14(13)12-18(15,4)20(21)11-10-17(2,3)23-24-20/h10-11,14-16,21H,1,6-9,12H2,2-5H3/t14-,15-,16-,18-,19-,20+/m0/s1 |
| InChI Key | ZGZLJOCYAMDSLT-WKSOIMLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R)-3-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-6,6-dimethyl-1,2-dioxin-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/930be390-880d-11ee-854c-a3045092a5fc.jpg "2D Structure of (3R)-3-[(1S,4S,6S,10R,12S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecan-12-yl]-6,6-dimethyl-1,2-dioxin-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9597 | 95.97% |
| Caco-2 | + | 0.6475 | 64.75% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6548 | 65.48% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.8988 | 89.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | + | 0.7509 | 75.09% |
| P-glycoprotein inhibitior | - | 0.7579 | 75.79% |
| P-glycoprotein substrate | - | 0.7657 | 76.57% |
| CYP3A4 substrate | + | 0.6465 | 64.65% |
| CYP2C9 substrate | - | 0.7981 | 79.81% |
| CYP2D6 substrate | - | 0.7821 | 78.21% |
| CYP3A4 inhibition | - | 0.7086 | 70.86% |
| CYP2C9 inhibition | - | 0.7068 | 70.68% |
| CYP2C19 inhibition | - | 0.6782 | 67.82% |
| CYP2D6 inhibition | - | 0.9126 | 91.26% |
| CYP1A2 inhibition | - | 0.6007 | 60.07% |
| CYP2C8 inhibition | + | 0.4737 | 47.37% |
| CYP inhibitory promiscuity | - | 0.9336 | 93.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6228 | 62.28% |
| Eye corrosion | - | 0.9774 | 97.74% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.6436 | 64.36% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4925 | 49.25% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.7191 | 71.91% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.6255 | 62.55% |
| Estrogen receptor binding | + | 0.6718 | 67.18% |
| Androgen receptor binding | + | 0.6852 | 68.52% |
| Thyroid receptor binding | + | 0.7631 | 76.31% |
| Glucocorticoid receptor binding | + | 0.8014 | 80.14% |
| Aromatase binding | + | 0.7953 | 79.53% |
| PPAR gamma | + | 0.5534 | 55.34% |
| Honey bee toxicity | - | 0.8676 | 86.76% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9754 | 97.54% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.31% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.43% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.07% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.48% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.00% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.23% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.65% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.39% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.11% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.89% | 95.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.32% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.41% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.93% | 89.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.19% | 93.40% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.16% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.09% | 90.17% |
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 | 21778623 |
| LOTUS | LTS0046004 |
| wikiData | Q105375519 |