3-Pentanone, 1-[1-(acetyloxy)decahydro-7-hydroxy-6,9a-dimethyl-4-methylene-4a,7-epoxy-4aH-benzocyclohepten-6-yl]-4-methyl-, (1alpha,4aalpha,6beta,7alpha,9abeta)-(-)-
| Internal ID | a6cfaa44-1fb6-4094-b78e-de106daadce0 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | [9-hydroxy-6,10-dimethyl-2-methylidene-10-(4-methyl-3-oxopentyl)-12-oxatricyclo[7.2.1.01,6]dodecan-5-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-14(2)17(24)9-10-19(5)13-21-15(3)7-8-18(26-16(4)23)20(21,6)11-12-22(19,25)27-21/h14,18,25H,3,7-13H2,1-2,4-6H3 |
| InChI Key | NXYYJANCZSYCAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 3-Pentanone, 1-[1-(acetyloxy)decahydro-7-hydroxy-6,9a-dimethyl-4-methylene-4a,7-epoxy-4aH-benzocyclohepten-6-yl]-4-methyl-, (1.alpha.,4a.alpha.,6.beta.,7.alpha.,9a.beta.)-(-)- |
![2D Structure of 3-Pentanone, 1-[1-(acetyloxy)decahydro-7-hydroxy-6,9a-dimethyl-4-methylene-4a,7-epoxy-4aH-benzocyclohepten-6-yl]-4-methyl-, (1alpha,4aalpha,6beta,7alpha,9abeta)-(-)-](https://plantaedb.com/storage/docs/compounds/2023/11/0a01bd20-7ed6-11ee-a003-51e61efc0f21.jpg "2D Structure of 3-Pentanone, 1-[1-(acetyloxy)decahydro-7-hydroxy-6,9a-dimethyl-4-methylene-4a,7-epoxy-4aH-benzocyclohepten-6-yl]-4-methyl-, (1alpha,4aalpha,6beta,7alpha,9abeta)-(-)-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7595 | 75.95% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8547 | 85.47% |
| OATP1B3 inhibitior | - | 0.3701 | 37.01% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7032 | 70.32% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6422 | 64.22% |
| P-glycoprotein substrate | - | 0.7783 | 77.83% |
| CYP3A4 substrate | + | 0.6599 | 65.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8618 | 86.18% |
| CYP3A4 inhibition | + | 0.6019 | 60.19% |
| CYP2C9 inhibition | - | 0.6210 | 62.10% |
| CYP2C19 inhibition | - | 0.7162 | 71.62% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.7253 | 72.53% |
| CYP2C8 inhibition | - | 0.5810 | 58.10% |
| CYP inhibitory promiscuity | - | 0.8838 | 88.38% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6851 | 68.51% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.6913 | 69.13% |
| Skin irritation | + | 0.5293 | 52.93% |
| Skin corrosion | - | 0.9155 | 91.55% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5481 | 54.81% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6605 | 66.05% |
| skin sensitisation | - | 0.8012 | 80.12% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6824 | 68.24% |
| Acute Oral Toxicity (c) | I | 0.4840 | 48.40% |
| Estrogen receptor binding | + | 0.7257 | 72.57% |
| Androgen receptor binding | + | 0.6956 | 69.56% |
| Thyroid receptor binding | + | 0.6642 | 66.42% |
| Glucocorticoid receptor binding | + | 0.6268 | 62.68% |
| Aromatase binding | + | 0.6509 | 65.09% |
| PPAR gamma | + | 0.5965 | 59.65% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 | 98.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.66% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.92% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.27% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.61% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.48% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.06% | 82.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.90% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.61% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.76% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 612904 |
| LOTUS | LTS0046061 |
| wikiData | Q105187388 |