3-[2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2,6-dicarbaldehyde
| Internal ID | 71614187-4d33-48f6-bc27-0f9bca643c7e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 3-[2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2,6-dicarbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CC(C3CC(C4=COC=C4)O)(C)C=O)C)C)C=O |
| SMILES (Isomeric) | CC1(CCCC2(C1CCC3(C2CC(C3CC(C4=COC=C4)O)(C)C=O)C)C)C=O |
| InChI | InChI=1S/C25H36O4/c1-22(15-26)8-5-9-24(3)19(22)6-10-25(4)20(23(2,16-27)13-21(24)25)12-18(28)17-7-11-29-14-17/h7,11,14-16,18-21,28H,5-6,8-10,12-13H2,1-4H3 |
| InChI Key | GQTGVPWUZYKHAV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 67.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2,6-dicarbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/86c2df10-8255-11ee-bdd6-d1a65a5f5e1a.jpg "2D Structure of 3-[2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,9a-tetramethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2,6-dicarbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.5787 | 57.87% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5862 | 58.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7693 | 76.93% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9527 | 95.27% |
| P-glycoprotein inhibitior | - | 0.5523 | 55.23% |
| P-glycoprotein substrate | - | 0.6627 | 66.27% |
| CYP3A4 substrate | + | 0.6358 | 63.58% |
| CYP2C9 substrate | - | 0.5957 | 59.57% |
| CYP2D6 substrate | + | 0.3598 | 35.98% |
| CYP3A4 inhibition | - | 0.5858 | 58.58% |
| CYP2C9 inhibition | - | 0.8437 | 84.37% |
| CYP2C19 inhibition | - | 0.9031 | 90.31% |
| CYP2D6 inhibition | - | 0.9568 | 95.68% |
| CYP1A2 inhibition | - | 0.7582 | 75.82% |
| CYP2C8 inhibition | - | 0.6403 | 64.03% |
| CYP inhibitory promiscuity | - | 0.9048 | 90.48% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6383 | 63.83% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9561 | 95.61% |
| Skin irritation | - | 0.6104 | 61.04% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7744 | 77.44% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7326 | 73.26% |
| skin sensitisation | - | 0.8618 | 86.18% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9205 | 92.05% |
| Acute Oral Toxicity (c) | III | 0.5602 | 56.02% |
| Estrogen receptor binding | + | 0.9211 | 92.11% |
| Androgen receptor binding | + | 0.5514 | 55.14% |
| Thyroid receptor binding | + | 0.7820 | 78.20% |
| Glucocorticoid receptor binding | + | 0.8677 | 86.77% |
| Aromatase binding | + | 0.7923 | 79.23% |
| PPAR gamma | + | 0.5800 | 58.00% |
| Honey bee toxicity | - | 0.8843 | 88.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.99% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.93% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.86% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.00% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.07% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.07% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.00% | 92.97% |
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 | 73803823 |
| LOTUS | LTS0039117 |
| wikiData | Q105015567 |