(3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione
| Internal ID | ae939691-a0c8-4ad7-9bb7-f1c960cc5b80 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione |
| SMILES (Canonical) | CCCCCCCC(=O)C1C2C=C3C=C(OC=C3C(=O)C2(OC1=O)C)C=CC |
| SMILES (Isomeric) | CCCCCCCC(=O)[C@@H]1[C@H]2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C |
| InChI | InChI=1S/C23H28O5/c1-4-6-7-8-9-11-19(24)20-18-13-15-12-16(10-5-2)27-14-17(15)21(25)23(18,3)28-22(20)26/h5,10,12-14,18,20H,4,6-9,11H2,1-3H3/b10-5+/t18-,20+,23-/m1/s1 |
| InChI Key | ORJQJZWWJUNMQV-ODTNPMSZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O5 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3s3ar9ar-9a-methyl-3-octanoyl-6-e-prop-1-enyl-33a-dihydrofuro32-gisochromene-29-dione.jpg "2D Structure of (3S,3aR,9aR)-9a-methyl-3-octanoyl-6-[(E)-prop-1-enyl]-3,3a-dihydrofuro[3,2-g]isochromene-2,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.6285 | 62.85% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7469 | 74.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7363 | 73.63% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8227 | 82.27% |
| P-glycoprotein inhibitior | + | 0.7357 | 73.57% |
| P-glycoprotein substrate | + | 0.5293 | 52.93% |
| CYP3A4 substrate | + | 0.6391 | 63.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.5438 | 54.38% |
| CYP2C9 inhibition | - | 0.9320 | 93.20% |
| CYP2C19 inhibition | - | 0.8953 | 89.53% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.7905 | 79.05% |
| CYP2C8 inhibition | + | 0.5420 | 54.20% |
| CYP inhibitory promiscuity | - | 0.8377 | 83.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4540 | 45.40% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9721 | 97.21% |
| Skin irritation | + | 0.6136 | 61.36% |
| Skin corrosion | - | 0.8614 | 86.14% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8304 | 83.04% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5525 | 55.25% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5752 | 57.52% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.5611 | 56.11% |
| Androgen receptor binding | + | 0.6059 | 60.59% |
| Thyroid receptor binding | - | 0.6665 | 66.65% |
| Glucocorticoid receptor binding | + | 0.7499 | 74.99% |
| Aromatase binding | + | 0.5983 | 59.83% |
| PPAR gamma | - | 0.5613 | 56.13% |
| Honey bee toxicity | - | 0.8950 | 89.50% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7353 | 73.53% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.17% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.31% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.26% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.96% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.34% | 85.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.93% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.70% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.36% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.42% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.24% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.13% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.30% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.75% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.78% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163074897 |
| LOTUS | LTS0020801 |
| wikiData | Q105197600 |