4,11,13,14-Tetrahydroxy-7-[4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
| Internal ID | 75f74eea-b41a-412f-9758-0d0ea3c18055 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4,11,13,14-tetrahydroxy-7-[4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one |
| SMILES (Canonical) | CCC(CO)C=C(C)C1CC(CC(C(C2(C(C(CC(O2)CC(C(C(=O)O1)O)OC)OC)O)O)(C)C)O)OC |
| SMILES (Isomeric) | CCC(CO)C=C(C)C1CC(CC(C(C2(C(C(CC(O2)CC(C(C(=O)O1)O)OC)OC)O)O)(C)C)O)OC |
| InChI | InChI=1S/C27H48O11/c1-8-16(14-28)9-15(2)19-10-17(34-5)13-22(29)26(3,4)27(33)24(31)21(36-7)12-18(38-27)11-20(35-6)23(30)25(32)37-19/h9,16-24,28-31,33H,8,10-14H2,1-7H3 |
| InChI Key | NETARJWZTMGMRM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H48O11 |
| Molecular Weight | 548.70 g/mol |
| Exact Mass | 548.31966234 g/mol |
| Topological Polar Surface Area (TPSA) | 164.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 4,11,13,14-Tetrahydroxy-7-[4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/ac065750-8638-11ee-a32e-55fe2b663dd5.jpg "2D Structure of 4,11,13,14-Tetrahydroxy-7-[4-(hydroxymethyl)hex-2-en-2-yl]-3,9,15-trimethoxy-12,12-dimethyl-6,17-dioxabicyclo[11.3.1]heptadecan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8391 | 83.91% |
| Caco-2 | - | 0.8101 | 81.01% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6574 | 65.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8839 | 88.39% |
| OATP1B3 inhibitior | + | 0.8974 | 89.74% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7459 | 74.59% |
| P-glycoprotein inhibitior | - | 0.4361 | 43.61% |
| P-glycoprotein substrate | + | 0.5180 | 51.80% |
| CYP3A4 substrate | + | 0.6711 | 67.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.8860 | 88.60% |
| CYP2C9 inhibition | - | 0.8598 | 85.98% |
| CYP2C19 inhibition | - | 0.8783 | 87.83% |
| CYP2D6 inhibition | - | 0.9137 | 91.37% |
| CYP1A2 inhibition | - | 0.8429 | 84.29% |
| CYP2C8 inhibition | + | 0.4506 | 45.06% |
| CYP inhibitory promiscuity | - | 0.9280 | 92.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6712 | 67.12% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9286 | 92.86% |
| Skin irritation | - | 0.7107 | 71.07% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.5837 | 58.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4648 | 46.48% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.8288 | 82.88% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6301 | 63.01% |
| Acute Oral Toxicity (c) | III | 0.6750 | 67.50% |
| Estrogen receptor binding | + | 0.7370 | 73.70% |
| Androgen receptor binding | + | 0.6194 | 61.94% |
| Thyroid receptor binding | - | 0.5680 | 56.80% |
| Glucocorticoid receptor binding | + | 0.7034 | 70.34% |
| Aromatase binding | + | 0.7268 | 72.68% |
| PPAR gamma | + | 0.6440 | 64.40% |
| Honey bee toxicity | - | 0.6324 | 63.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.4585 | 45.85% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.41% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.63% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.44% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 89.09% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.67% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.24% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.04% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.66% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.64% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.95% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.77% | 95.71% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.50% | 94.97% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.71% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.20% | 95.89% |
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 | 72813412 |
| LOTUS | LTS0090154 |
| wikiData | Q105178174 |