(3R,3aS,6E,10aR)-3-(hydroxymethyl)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydrocyclonona[c]furan-1-one
| Internal ID | 56ff782f-2756-443e-9e04-d37011e50e15 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3R,3aS,6E,10aR)-3-(hydroxymethyl)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydrocyclonona[c]furan-1-one |
| SMILES (Canonical) | CC1=CCCC(=C)C2C(CC1)C(OC2=O)(CO)C=CC=C(C)C |
| SMILES (Isomeric) | C/C/1=C\CCC(=C)[C@H]2[C@H](CC1)[C@@](OC2=O)(CO)/C=C/C=C(C)C |
| InChI | InChI=1S/C20H28O3/c1-14(2)7-6-12-20(13-21)17-11-10-15(3)8-5-9-16(4)18(17)19(22)23-20/h6-8,12,17-18,21H,4-5,9-11,13H2,1-3H3/b12-6+,15-8+/t17-,18-,20-/m0/s1 |
| InChI Key | QHLVCUPONDILKZ-BUNZAXTFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R,3aS,6E,10aR)-3-(hydroxymethyl)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydrocyclonona[c]furan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/01e686e0-8571-11ee-85b8-71e24fb728d0.jpg "2D Structure of (3R,3aS,6E,10aR)-3-(hydroxymethyl)-6-methyl-10-methylidene-3-[(1E)-4-methylpenta-1,3-dienyl]-3a,4,5,8,9,10a-hexahydrocyclonona[c]furan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | + | 0.6289 | 62.89% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6729 | 67.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8979 | 89.79% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.7636 | 76.36% |
| P-glycoprotein inhibitior | - | 0.7984 | 79.84% |
| P-glycoprotein substrate | - | 0.8032 | 80.32% |
| CYP3A4 substrate | + | 0.6328 | 63.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8744 | 87.44% |
| CYP3A4 inhibition | - | 0.7436 | 74.36% |
| CYP2C9 inhibition | - | 0.7381 | 73.81% |
| CYP2C19 inhibition | - | 0.7343 | 73.43% |
| CYP2D6 inhibition | - | 0.9085 | 90.85% |
| CYP1A2 inhibition | - | 0.6268 | 62.68% |
| CYP2C8 inhibition | - | 0.6225 | 62.25% |
| CYP inhibitory promiscuity | - | 0.8858 | 88.58% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9717 | 97.17% |
| Eye irritation | - | 0.9269 | 92.69% |
| Skin irritation | - | 0.5808 | 58.08% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6465 | 64.65% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.6941 | 69.41% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5947 | 59.47% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.6650 | 66.50% |
| Acute Oral Toxicity (c) | III | 0.7499 | 74.99% |
| Estrogen receptor binding | + | 0.5869 | 58.69% |
| Androgen receptor binding | + | 0.6156 | 61.56% |
| Thyroid receptor binding | + | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | + | 0.7520 | 75.20% |
| Aromatase binding | - | 0.5685 | 56.85% |
| PPAR gamma | + | 0.6801 | 68.01% |
| Honey bee toxicity | - | 0.8268 | 82.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
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 | 97.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.35% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.29% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.31% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.66% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.07% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.92% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.64% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.16% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.26% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.04% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.59% | 86.33% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.40% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11267070 |
| LOTUS | LTS0000438 |
| wikiData | Q105221006 |