4-[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-2,5-dihydroxy-1,2-dihydropyrrol-3-one
| Internal ID | 9136d51a-5249-4d50-a26f-49fdda6f8b7c |
| Taxonomy | Organoheterocyclic compounds > Pyrrolines |
| IUPAC Name | 4-[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-2,5-dihydroxy-1,2-dihydropyrrol-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H43NO6/c1-6-22(32)17(3)9-7-8-10-21(31)15-20-12-11-19-14-16(2)13-18(4)24(19)29(20,5)26(34)23-25(33)28(36)30-27(23)35/h7-12,16-22,24,28,30-32,35-36H,6,13-15H2,1-5H3/b9-7+,10-8+ |
| InChI Key | CEXWRQJPYRKUIW-FIFLTTCUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H43NO6 |
| Molecular Weight | 501.70 g/mol |
| Exact Mass | 501.30903809 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 4-[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-2,5-dihydroxy-1,2-dihydropyrrol-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/3a93f780-8405-11ee-ae35-1f81d301dfd7.jpg "2D Structure of 4-[2-[(3E,5E)-2,8-dihydroxy-7-methyldeca-3,5-dienyl]-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-2,5-dihydroxy-1,2-dihydropyrrol-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.7846 | 78.46% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Plasma membrane | 0.5351 | 53.51% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7908 | 79.08% |
| P-glycoprotein inhibitior | + | 0.5961 | 59.61% |
| P-glycoprotein substrate | + | 0.6946 | 69.46% |
| CYP3A4 substrate | + | 0.6536 | 65.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8108 | 81.08% |
| CYP2C9 inhibition | - | 0.7629 | 76.29% |
| CYP2C19 inhibition | - | 0.7367 | 73.67% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.7352 | 73.52% |
| CYP2C8 inhibition | + | 0.4479 | 44.79% |
| CYP inhibitory promiscuity | - | 0.5870 | 58.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4980 | 49.80% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7215 | 72.15% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6910 | 69.10% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8234 | 82.34% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8067 | 80.67% |
| Acute Oral Toxicity (c) | III | 0.4806 | 48.06% |
| Estrogen receptor binding | + | 0.7195 | 71.95% |
| Androgen receptor binding | + | 0.6668 | 66.68% |
| Thyroid receptor binding | + | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | + | 0.7458 | 74.58% |
| Aromatase binding | + | 0.5892 | 58.92% |
| PPAR gamma | + | 0.6045 | 60.45% |
| Honey bee toxicity | - | 0.7988 | 79.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8691 | 86.91% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.16% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.10% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.58% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.53% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.15% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.68% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.17% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.49% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.80% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.63% | 98.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.15% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.79% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.74% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.00% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.78% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.62% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.33% | 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 | 6444235 |
| LOTUS | LTS0171686 |
| wikiData | Q105102392 |