(3aR,5R,9aS)-5-hydroxy-1-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
| Internal ID | fa6055f3-fb2d-4b21-9f58-4d9a380a2e37 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3aR,5R,9aS)-5-hydroxy-1-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h9,13-14,17,19,22,24H,4-8,10-12H2,1-3H3/t13-,14+,17-,19+,21+/m0/s1 |
| InChI Key | RLDBNHGDPQOYER-KRFVTQJASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3aR,5R,9aS)-5-hydroxy-1-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/f0d78430-865d-11ee-a20f-23a731002c3b.jpg "2D Structure of (3aR,5R,9aS)-5-hydroxy-1-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9846 | 98.46% |
| Caco-2 | + | 0.7437 | 74.37% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7418 | 74.18% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | + | 0.5887 | 58.87% |
| BSEP inhibitior | + | 0.7198 | 71.98% |
| P-glycoprotein inhibitior | - | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.5502 | 55.02% |
| CYP3A4 substrate | + | 0.6028 | 60.28% |
| CYP2C9 substrate | - | 0.7952 | 79.52% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.8070 | 80.70% |
| CYP2C9 inhibition | - | 0.9035 | 90.35% |
| CYP2C19 inhibition | - | 0.8935 | 89.35% |
| CYP2D6 inhibition | - | 0.9340 | 93.40% |
| CYP1A2 inhibition | - | 0.8131 | 81.31% |
| CYP2C8 inhibition | - | 0.8412 | 84.12% |
| CYP inhibitory promiscuity | - | 0.9175 | 91.75% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6392 | 63.92% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9369 | 93.69% |
| Skin irritation | + | 0.5355 | 53.55% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.6844 | 68.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4152 | 41.52% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5696 | 56.96% |
| skin sensitisation | - | 0.8986 | 89.86% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7324 | 73.24% |
| Acute Oral Toxicity (c) | III | 0.6429 | 64.29% |
| Estrogen receptor binding | + | 0.7303 | 73.03% |
| Androgen receptor binding | - | 0.5545 | 55.45% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.9099 | 90.99% |
| Aromatase binding | - | 0.5115 | 51.15% |
| PPAR gamma | - | 0.5271 | 52.71% |
| Honey bee toxicity | - | 0.9134 | 91.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8639 | 86.39% |
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 | 99.94% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.48% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.78% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.03% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.58% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.10% | 98.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.67% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.49% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.53% | 92.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.07% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.92% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.39% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.21% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.05% | 96.38% |
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 | 163024069 |
| LOTUS | LTS0097129 |
| wikiData | Q105239831 |