[(2R,4S,5S,6S,9S,12R)-2-hydroxy-4-methoxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-12-yl] acetate
| Internal ID | e1c73688-e927-4bca-96c1-8a45f0b63f10 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | [(2R,4S,5S,6S,9S,12R)-2-hydroxy-4-methoxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-12-yl] acetate |
| SMILES (Canonical) | CC(C)C1C(C(=O)C2(C1(CCC3(CCC(C4=COC2=C43)OC(=O)C)C)C)O)OC |
| SMILES (Isomeric) | CC(C)[C@@H]1[C@@H](C(=O)[C@]2([C@]1(CC[C@]3(CC[C@H](C4=COC2=C43)OC(=O)C)C)C)O)OC |
| InChI | InChI=1S/C23H32O6/c1-12(2)16-18(27-6)19(25)23(26)20-17-14(11-28-20)15(29-13(3)24)7-8-21(17,4)9-10-22(16,23)5/h11-12,15-16,18,26H,7-10H2,1-6H3/t15-,16-,18+,21-,22+,23+/m1/s1 |
| InChI Key | SVOIENAOCYMFDG-OWPIHQFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2R,4S,5S,6S,9S,12R)-2-hydroxy-4-methoxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f5c60f60-8652-11ee-ab02-d14ba5fcfc31.jpg "2D Structure of [(2R,4S,5S,6S,9S,12R)-2-hydroxy-4-methoxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9724 | 97.24% |
| Caco-2 | + | 0.5898 | 58.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7758 | 77.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8570 | 85.70% |
| OATP1B3 inhibitior | - | 0.2263 | 22.63% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.5776 | 57.76% |
| P-glycoprotein inhibitior | - | 0.4563 | 45.63% |
| P-glycoprotein substrate | + | 0.5140 | 51.40% |
| CYP3A4 substrate | + | 0.6897 | 68.97% |
| CYP2C9 substrate | - | 0.6116 | 61.16% |
| CYP2D6 substrate | - | 0.8353 | 83.53% |
| CYP3A4 inhibition | - | 0.6138 | 61.38% |
| CYP2C9 inhibition | - | 0.5777 | 57.77% |
| CYP2C19 inhibition | - | 0.5763 | 57.63% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | + | 0.6039 | 60.39% |
| CYP2C8 inhibition | + | 0.5228 | 52.28% |
| CYP inhibitory promiscuity | - | 0.9602 | 96.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6419 | 64.19% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.7046 | 70.46% |
| Skin corrosion | - | 0.9099 | 90.99% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4240 | 42.40% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5324 | 53.24% |
| skin sensitisation | - | 0.8734 | 87.34% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4788 | 47.88% |
| Acute Oral Toxicity (c) | II | 0.3637 | 36.37% |
| Estrogen receptor binding | + | 0.7182 | 71.82% |
| Androgen receptor binding | + | 0.6964 | 69.64% |
| Thyroid receptor binding | + | 0.6837 | 68.37% |
| Glucocorticoid receptor binding | + | 0.7543 | 75.43% |
| Aromatase binding | + | 0.7514 | 75.14% |
| PPAR gamma | + | 0.5560 | 55.60% |
| Honey bee toxicity | - | 0.7420 | 74.20% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 98.31% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.96% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.76% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.38% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.74% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.28% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.00% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.31% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.46% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.88% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.87% | 91.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.37% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.23% | 100.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 81.92% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.90% | 91.07% |
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 | 162973447 |
| LOTUS | LTS0063106 |
| wikiData | Q105262292 |