(6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid
| Internal ID | 583f5408-6a6d-422c-b4dd-63128ae1c771 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid |
| SMILES (Canonical) | CC1CCCC(C(OC(=O)C(=CCC(C(C(CC(C(=C1)C)O)O)C)O)C)C(C)CCCCC(CCCCC(=O)O)O)C |
| SMILES (Isomeric) | C[C@H]\1CCC[C@@H]([C@H](OC(=O)/C(=C/C[C@H]([C@H]([C@@H](C[C@@H](/C(=C1)/C)O)O)C)O)/C)[C@H](C)CCCC[C@@H](CCCCC(=O)O)O)C |
| InChI | InChI=1S/C34H60O8/c1-22-12-11-14-24(3)33(23(2)13-7-8-15-28(35)16-9-10-17-32(39)40)42-34(41)25(4)18-19-29(36)27(6)31(38)21-30(37)26(5)20-22/h18,20,22-24,27-31,33,35-38H,7-17,19,21H2,1-6H3,(H,39,40)/b25-18+,26-20+/t22-,23+,24-,27+,28-,29+,30-,31+,33+/m0/s1 |
| InChI Key | VXRKSYNLMXQRIG-JVCQIRSBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H60O8 |
| Molecular Weight | 596.80 g/mol |
| Exact Mass | 596.42881887 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/431f39f0-85b1-11ee-85be-81c8d1aa79ab.jpg "2D Structure of (6S,11R)-6-hydroxy-11-[(2R,3S,7S,8E,10S,12R,13R,14R,16E)-10,12,14-trihydroxy-3,7,9,13,17-pentamethyl-18-oxo-1-oxacyclooctadeca-8,16-dien-2-yl]dodecanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8455 | 84.55% |
| Caco-2 | - | 0.8208 | 82.08% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6677 | 66.77% |
| OATP2B1 inhibitior | - | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.8539 | 85.39% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8904 | 89.04% |
| P-glycoprotein inhibitior | + | 0.6711 | 67.11% |
| P-glycoprotein substrate | + | 0.6157 | 61.57% |
| CYP3A4 substrate | + | 0.6513 | 65.13% |
| CYP2C9 substrate | - | 0.5676 | 56.76% |
| CYP2D6 substrate | - | 0.9077 | 90.77% |
| CYP3A4 inhibition | + | 0.6079 | 60.79% |
| CYP2C9 inhibition | - | 0.9037 | 90.37% |
| CYP2C19 inhibition | - | 0.5724 | 57.24% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.8645 | 86.45% |
| CYP2C8 inhibition | - | 0.7497 | 74.97% |
| CYP inhibitory promiscuity | - | 0.9603 | 96.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.7187 | 71.87% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9230 | 92.30% |
| Skin irritation | - | 0.5686 | 56.86% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.7278 | 72.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4787 | 47.87% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8281 | 82.81% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7464 | 74.64% |
| Acute Oral Toxicity (c) | III | 0.4107 | 41.07% |
| Estrogen receptor binding | + | 0.7400 | 74.00% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | + | 0.6452 | 64.52% |
| Aromatase binding | + | 0.5780 | 57.80% |
| PPAR gamma | + | 0.5551 | 55.51% |
| Honey bee toxicity | - | 0.8773 | 87.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9655 | 96.55% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.42% | 93.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.80% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.62% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.58% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.12% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.15% | 95.50% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 86.05% | 97.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.10% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.97% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.47% | 93.00% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 83.38% | 98.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.97% | 92.50% |
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 | 163186007 |
| LOTUS | LTS0136249 |
| wikiData | Q105298716 |