(2R,5R,6R,8R)-5-[1-[(2S,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethenyl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol
| Internal ID | 15ccd428-e252-4043-8fc3-029b44c5d7c4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Spatane and 4,10-secospatane diterpenoids |
| IUPAC Name | (2R,5R,6R,8R)-5-[1-[(2S,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethenyl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol |
| SMILES (Canonical) | CC1CCC2C1C3C2(C(CC3C(=C)C4C(O4)C5C(O5)(C)C)O)C |
| SMILES (Isomeric) | C[C@@H]1CCC2C1[C@H]3[C@@]2(C(C[C@H]3C(=C)[C@H]4[C@H](O4)[C@H]5C(O5)(C)C)O)C |
| InChI | InChI=1S/C20H30O3/c1-9-6-7-12-14(9)15-11(8-13(21)20(12,15)5)10(2)16-17(22-16)18-19(3,4)23-18/h9,11-18,21H,2,6-8H2,1,3-5H3/t9-,11+,12?,13?,14?,15+,16+,17+,18+,20+/m1/s1 |
| InChI Key | MFIWRSIQAIKKEY-NEPIXPAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 45.30 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R,5R,6R,8R)-5-[1-[(2S,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethenyl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/b04aa730-80f9-11ee-8b71-6550831b64a9.jpg "2D Structure of (2R,5R,6R,8R)-5-[1-[(2S,3S)-3-[(2S)-3,3-dimethyloxiran-2-yl]oxiran-2-yl]ethenyl]-2,8-dimethyltricyclo[5.3.0.02,6]decan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | - | 0.5189 | 51.89% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4412 | 44.12% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9292 | 92.92% |
| P-glycoprotein inhibitior | - | 0.8566 | 85.66% |
| P-glycoprotein substrate | - | 0.6572 | 65.72% |
| CYP3A4 substrate | + | 0.6562 | 65.62% |
| CYP2C9 substrate | - | 0.6206 | 62.06% |
| CYP2D6 substrate | - | 0.7163 | 71.63% |
| CYP3A4 inhibition | - | 0.7810 | 78.10% |
| CYP2C9 inhibition | - | 0.6710 | 67.10% |
| CYP2C19 inhibition | - | 0.6823 | 68.23% |
| CYP2D6 inhibition | - | 0.9220 | 92.20% |
| CYP1A2 inhibition | - | 0.5305 | 53.05% |
| CYP2C8 inhibition | + | 0.5770 | 57.70% |
| CYP inhibitory promiscuity | - | 0.8799 | 87.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5303 | 53.03% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8049 | 80.49% |
| Skin irritation | - | 0.5780 | 57.80% |
| Skin corrosion | - | 0.9023 | 90.23% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6295 | 62.95% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6925 | 69.25% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5380 | 53.80% |
| Acute Oral Toxicity (c) | III | 0.4947 | 49.47% |
| Estrogen receptor binding | + | 0.7793 | 77.93% |
| Androgen receptor binding | + | 0.6429 | 64.29% |
| Thyroid receptor binding | + | 0.7363 | 73.63% |
| Glucocorticoid receptor binding | + | 0.7723 | 77.23% |
| Aromatase binding | + | 0.6607 | 66.07% |
| PPAR gamma | + | 0.5640 | 56.40% |
| Honey bee toxicity | - | 0.7175 | 71.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8769 | 87.69% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.74% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.68% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.54% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.52% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.08% | 92.94% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 87.83% | 97.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 87.32% | 97.64% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.73% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.38% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.73% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.68% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.05% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.60% | 89.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.47% | 98.46% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.06% | 98.99% |
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 | 163193129 |
| LOTUS | LTS0243717 |
| wikiData | Q105162723 |