(2R,3R,3aR,6S,7S,7aS)-6-ethenyl-3,5',5',6-tetramethyl-7-prop-1-en-2-ylspiro[3,3a,4,5,7,7a-hexahydro-1-benzofuran-2,2'-oxolane]
| Internal ID | 4b7955e2-e8bc-4c7d-9dcc-ba50d7811b9d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Elemane sesquiterpenoids |
| IUPAC Name | (2R,3R,3aR,6S,7S,7aS)-6-ethenyl-3,5',5',6-tetramethyl-7-prop-1-en-2-ylspiro[3,3a,4,5,7,7a-hexahydro-1-benzofuran-2,2'-oxolane] |
| SMILES (Canonical) | CC1C2CCC(C(C2OC13CCC(O3)(C)C)C(=C)C)(C)C=C |
| SMILES (Isomeric) | C[C@@H]1[C@H]2CC[C@@]([C@@H]([C@H]2O[C@@]13CCC(O3)(C)C)C(=C)C)(C)C=C |
| InChI | InChI=1S/C20H32O2/c1-8-19(7)10-9-15-14(4)20(12-11-18(5,6)22-20)21-17(15)16(19)13(2)3/h8,14-17H,1-2,9-12H2,3-7H3/t14-,15-,16-,17+,19-,20-/m1/s1 |
| InChI Key | FZCXMZODBPTZGB-JGFIGGHZSA-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) | 18.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R,3R,3aR,6S,7S,7aS)-6-ethenyl-3,5',5',6-tetramethyl-7-prop-1-en-2-ylspiro[3,3a,4,5,7,7a-hexahydro-1-benzofuran-2,2'-oxolane]](https://plantaedb.com/storage/docs/compounds/2023/11/09829620-8700-11ee-9c12-6f51622363a0.jpg "2D Structure of (2R,3R,3aR,6S,7S,7aS)-6-ethenyl-3,5',5',6-tetramethyl-7-prop-1-en-2-ylspiro[3,3a,4,5,7,7a-hexahydro-1-benzofuran-2,2'-oxolane]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.7056 | 70.56% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.3599 | 35.99% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8949 | 89.49% |
| OATP1B3 inhibitior | + | 0.7914 | 79.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9159 | 91.59% |
| P-glycoprotein inhibitior | - | 0.7032 | 70.32% |
| P-glycoprotein substrate | - | 0.7252 | 72.52% |
| CYP3A4 substrate | + | 0.6094 | 60.94% |
| CYP2C9 substrate | - | 0.6027 | 60.27% |
| CYP2D6 substrate | - | 0.7522 | 75.22% |
| CYP3A4 inhibition | - | 0.7461 | 74.61% |
| CYP2C9 inhibition | - | 0.8476 | 84.76% |
| CYP2C19 inhibition | - | 0.5116 | 51.16% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | + | 0.5733 | 57.33% |
| CYP2C8 inhibition | - | 0.6897 | 68.97% |
| CYP inhibitory promiscuity | - | 0.7251 | 72.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5489 | 54.89% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.8697 | 86.97% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4375 | 43.75% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | + | 0.7009 | 70.09% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6234 | 62.34% |
| Acute Oral Toxicity (c) | III | 0.7119 | 71.19% |
| Estrogen receptor binding | + | 0.5969 | 59.69% |
| Androgen receptor binding | + | 0.6314 | 63.14% |
| Thyroid receptor binding | + | 0.7348 | 73.48% |
| Glucocorticoid receptor binding | - | 0.4677 | 46.77% |
| Aromatase binding | - | 0.5527 | 55.27% |
| PPAR gamma | - | 0.4866 | 48.66% |
| Honey bee toxicity | - | 0.6294 | 62.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9715 | 97.15% |
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 | 95.78% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.65% | 91.49% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.07% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.44% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.83% | 97.05% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.83% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.81% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.44% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.46% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.29% | 97.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.54% | 98.10% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 80.92% | 97.69% |
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 | 162936751 |
| LOTUS | LTS0168026 |
| wikiData | Q105004864 |