methyl (1R,2S,3S,8S,10Z,14E,18S,21R,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate
| Internal ID | 2028459a-0b4c-46e4-85f7-762e801f822f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids |
| IUPAC Name | methyl (1R,2S,3S,8S,10Z,14E,18S,21R,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60O9/c1-23(2)28-20-32(42)26(5)12-10-11-24(3)18-33(43)31-19-27(6)29-21-35(45)40(8,48)37-15-16-39(7,47)36(50-37)14-13-25(4)17-30(29)41(31,22-34(28)44)38(46)49-9/h12,17-18,23,28,30-31,35-37,45,47-48H,10-11,13-16,19-22H2,1-9H3/b24-18-,25-17+,26-12+/t28-,30-,31+,35-,36-,37+,39+,40-,41+/m0/s1 |
| InChI Key | YWSCHMMHSRZNFA-DGXHLWNESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H60O9 |
| Molecular Weight | 696.90 g/mol |
| Exact Mass | 696.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2S,3S,8S,10Z,14E,18S,21R,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/55029bf0-8592-11ee-9587-bb3032e6ae5f.jpg "2D Structure of methyl (1R,2S,3S,8S,10Z,14E,18S,21R,22S,23E,27S,28R)-2,3,28-trihydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,10,14,23-tetraene-21-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9510 | 95.10% |
| Caco-2 | - | 0.8121 | 81.21% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8181 | 81.81% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8418 | 84.18% |
| OATP1B3 inhibitior | + | 0.8769 | 87.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6071 | 60.71% |
| BSEP inhibitior | + | 0.9908 | 99.08% |
| P-glycoprotein inhibitior | + | 0.7982 | 79.82% |
| P-glycoprotein substrate | + | 0.7327 | 73.27% |
| CYP3A4 substrate | + | 0.7382 | 73.82% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.6735 | 67.35% |
| CYP2C9 inhibition | - | 0.8361 | 83.61% |
| CYP2C19 inhibition | - | 0.8288 | 82.88% |
| CYP2D6 inhibition | - | 0.9393 | 93.93% |
| CYP1A2 inhibition | - | 0.7249 | 72.49% |
| CYP2C8 inhibition | + | 0.6295 | 62.95% |
| CYP inhibitory promiscuity | - | 0.9775 | 97.75% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6489 | 64.89% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.5345 | 53.45% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4212 | 42.12% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8070 | 80.70% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6483 | 64.83% |
| Acute Oral Toxicity (c) | III | 0.3402 | 34.02% |
| Estrogen receptor binding | + | 0.8035 | 80.35% |
| Androgen receptor binding | + | 0.7416 | 74.16% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8398 | 83.98% |
| Aromatase binding | + | 0.7115 | 71.15% |
| PPAR gamma | + | 0.7272 | 72.72% |
| Honey bee toxicity | - | 0.7077 | 70.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 | 98.79% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.99% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.50% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.16% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.45% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.39% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.86% | 94.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.13% | 97.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.68% | 96.77% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.63% | 97.79% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.53% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.05% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 86.94% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.90% | 93.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.64% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.34% | 93.99% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.33% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.29% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.21% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.18% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.61% | 90.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 84.25% | 97.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.59% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.58% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.25% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.37% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.19% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.70% | 90.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.21% | 94.00% |
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 | 162926242 |
| LOTUS | LTS0234683 |
| wikiData | Q105367117 |