(1R,4S,6S,10S,13S,14R,17S)-10-hydroperoxy-13-hydroxy-4,13,17-trimethyl-9-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadecan-16-one
| Internal ID | 71c3a88e-c28d-4755-ba86-83256c26fe2e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4S,6S,10S,13S,14R,17S)-10-hydroperoxy-13-hydroxy-4,13,17-trimethyl-9-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadecan-16-one |
| SMILES (Canonical) | CC1C2CCC3(C(O3)CCC(=C)C(CCC(C(C2)OC1=O)(C)O)OO)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CC[C@]3([C@@H](O3)CCC(=C)[C@H](CC[C@]([C@@H](C2)OC1=O)(C)O)OO)C |
| InChI | InChI=1S/C20H32O6/c1-12-5-6-16-20(4,25-16)10-7-14-11-17(24-18(21)13(14)2)19(3,22)9-8-15(12)26-23/h13-17,22-23H,1,5-11H2,2-4H3/t13-,14+,15-,16-,17+,19-,20-/m0/s1 |
| InChI Key | LTTQHIVHWORRDE-LBYDICTLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O6 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4S,6S,10S,13S,14R,17S)-10-hydroperoxy-13-hydroxy-4,13,17-trimethyl-9-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadecan-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/6ae92810-8570-11ee-bb74-9737dba19013.jpg "2D Structure of (1R,4S,6S,10S,13S,14R,17S)-10-hydroperoxy-13-hydroxy-4,13,17-trimethyl-9-methylidene-5,15-dioxatricyclo[12.3.1.04,6]octadecan-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9258 | 92.58% |
| Caco-2 | + | 0.5561 | 55.61% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6947 | 69.47% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.9056 | 90.56% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.7801 | 78.01% |
| P-glycoprotein inhibitior | - | 0.6942 | 69.42% |
| P-glycoprotein substrate | - | 0.6393 | 63.93% |
| CYP3A4 substrate | + | 0.6556 | 65.56% |
| CYP2C9 substrate | - | 0.8057 | 80.57% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.7281 | 72.81% |
| CYP2C9 inhibition | - | 0.8150 | 81.50% |
| CYP2C19 inhibition | - | 0.7840 | 78.40% |
| CYP2D6 inhibition | - | 0.9202 | 92.02% |
| CYP1A2 inhibition | - | 0.6194 | 61.94% |
| CYP2C8 inhibition | - | 0.7449 | 74.49% |
| CYP inhibitory promiscuity | - | 0.9487 | 94.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8383 | 83.83% |
| Skin irritation | - | 0.5697 | 56.97% |
| Skin corrosion | - | 0.9065 | 90.65% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4360 | 43.60% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7654 | 76.54% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6101 | 61.01% |
| Acute Oral Toxicity (c) | III | 0.6188 | 61.88% |
| Estrogen receptor binding | + | 0.8657 | 86.57% |
| Androgen receptor binding | + | 0.5945 | 59.45% |
| Thyroid receptor binding | + | 0.5702 | 57.02% |
| Glucocorticoid receptor binding | + | 0.8540 | 85.40% |
| Aromatase binding | + | 0.7093 | 70.93% |
| PPAR gamma | + | 0.6732 | 67.32% |
| Honey bee toxicity | - | 0.7813 | 78.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 | 96.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.77% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.12% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.97% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.22% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.23% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.55% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.41% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.32% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.93% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.88% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.18% | 86.33% |
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 | 16083078 |
| LOTUS | LTS0027180 |
| wikiData | Q105157161 |