13,14,17-Trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione
| Internal ID | 51d4cfc0-069d-4975-9da4-e3ca68a7b7fd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 13,14,17-trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione |
| SMILES (Canonical) | CC1CC2C(O2)C=CCCC=C(C(=O)OC(CC(C(C(C(=O)CC(CC(C(=CC(=C)C1)C)C)O)O)O)C)CO)C |
| SMILES (Isomeric) | CC1CC2C(O2)C=CCCC=C(C(=O)OC(CC(C(C(C(=O)CC(CC(C(=CC(=C)C1)C)C)O)O)O)C)CO)C |
| InChI | InChI=1S/C32H50O8/c1-19-12-20(2)14-29-28(40-29)11-9-7-8-10-21(3)32(38)39-26(18-33)16-24(6)30(36)31(37)27(35)17-25(34)15-23(5)22(4)13-19/h9-11,13,20,23-26,28-31,33-34,36-37H,1,7-8,12,14-18H2,2-6H3 |
| InChI Key | XDBPWFXFEXURRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O8 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 13,14,17-Trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d6238400-85b4-11ee-b09a-d92269a5b108.jpg "2D Structure of 13,14,17-Trihydroxy-10-(hydroxymethyl)-7,12,19,20,24-pentamethyl-22-methylidene-9,27-dioxabicyclo[24.1.0]heptacosa-2,6,20-triene-8,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7730 | 77.30% |
| Caco-2 | - | 0.8236 | 82.36% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5984 | 59.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8541 | 85.41% |
| OATP1B3 inhibitior | + | 0.9176 | 91.76% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7683 | 76.83% |
| P-glycoprotein inhibitior | + | 0.6494 | 64.94% |
| P-glycoprotein substrate | + | 0.5447 | 54.47% |
| CYP3A4 substrate | + | 0.6590 | 65.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | + | 0.5655 | 56.55% |
| CYP2C9 inhibition | - | 0.8213 | 82.13% |
| CYP2C19 inhibition | - | 0.8340 | 83.40% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.7847 | 78.47% |
| CYP2C8 inhibition | + | 0.5667 | 56.67% |
| CYP inhibitory promiscuity | - | 0.9887 | 98.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6178 | 61.78% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.6252 | 62.52% |
| Skin corrosion | - | 0.9205 | 92.05% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6875 | 68.75% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8503 | 85.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6662 | 66.62% |
| Acute Oral Toxicity (c) | III | 0.5935 | 59.35% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | + | 0.6001 | 60.01% |
| Thyroid receptor binding | - | 0.5332 | 53.32% |
| Glucocorticoid receptor binding | + | 0.6949 | 69.49% |
| Aromatase binding | - | 0.4834 | 48.34% |
| PPAR gamma | + | 0.5998 | 59.98% |
| Honey bee toxicity | - | 0.7620 | 76.20% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8306 | 83.06% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.96% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.52% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.91% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.53% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.70% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.13% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.07% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.85% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.73% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.66% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.01% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73837248 |
| LOTUS | LTS0153367 |
| wikiData | Q105325602 |