[(1R,3E,7E,11R,12S,16S)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate
| Internal ID | 5d8b1164-7249-4e5a-b020-74167e61c23a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,3E,7E,11R,12S,16S)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCCC2(C3CC(C(=C)C(=O)O3)C(O2)(CC(=CCC1)C)O)COC(=O)C |
| SMILES (Isomeric) | C/C/1=C\CC[C@]2([C@@H]3C[C@@H](C(=C)C(=O)O3)[C@](O2)(C/C(=C/CC1)/C)O)COC(=O)C |
| InChI | InChI=1S/C22H30O6/c1-14-7-5-8-15(2)12-22(25)18-11-19(27-20(24)16(18)3)21(28-22,10-6-9-14)13-26-17(4)23/h8-9,18-19,25H,3,5-7,10-13H2,1-2,4H3/b14-9+,15-8+/t18-,19-,21+,22+/m0/s1 |
| InChI Key | KMXSIXIXRFATQL-GRLVBMDSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.35 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,3E,7E,11R,12S,16S)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/57ee01e0-862a-11ee-9260-75a4fae8bbb2.jpg "2D Structure of [(1R,3E,7E,11R,12S,16S)-1-hydroxy-3,7-dimethyl-15-methylidene-14-oxo-13,17-dioxatricyclo[9.5.1.112,16]octadeca-3,7-dien-11-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9472 | 94.72% |
| Caco-2 | + | 0.5789 | 57.89% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8367 | 83.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.8772 | 87.72% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6412 | 64.12% |
| BSEP inhibitior | + | 0.8090 | 80.90% |
| P-glycoprotein inhibitior | - | 0.4928 | 49.28% |
| P-glycoprotein substrate | - | 0.7856 | 78.56% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.6191 | 61.91% |
| CYP2C9 inhibition | - | 0.8369 | 83.69% |
| CYP2C19 inhibition | - | 0.8513 | 85.13% |
| CYP2D6 inhibition | - | 0.9639 | 96.39% |
| CYP1A2 inhibition | - | 0.8023 | 80.23% |
| CYP2C8 inhibition | + | 0.5133 | 51.33% |
| CYP inhibitory promiscuity | - | 0.9566 | 95.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6771 | 67.71% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8663 | 86.63% |
| Skin irritation | + | 0.5932 | 59.32% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6430 | 64.30% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5536 | 55.36% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6469 | 64.69% |
| Acute Oral Toxicity (c) | III | 0.5555 | 55.55% |
| Estrogen receptor binding | + | 0.8348 | 83.48% |
| Androgen receptor binding | + | 0.5745 | 57.45% |
| Thyroid receptor binding | + | 0.6137 | 61.37% |
| Glucocorticoid receptor binding | + | 0.8143 | 81.43% |
| Aromatase binding | + | 0.5958 | 59.58% |
| PPAR gamma | + | 0.7800 | 78.00% |
| Honey bee toxicity | - | 0.8089 | 80.89% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.66% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.26% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.92% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.77% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.35% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.77% | 94.45% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 86.66% | 91.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.40% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.53% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.30% | 97.79% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.98% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.07% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.04% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.65% | 100.00% |
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 | 162928921 |
| LOTUS | LTS0140357 |
| wikiData | Q105143251 |