3,8-Dihydroxy-17-[hydroxy-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone
| Internal ID | 1ce1a54c-414c-4d78-b65f-1cc0d0fa359c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 3,8-dihydroxy-17-[hydroxy-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O10/c1-10-11-17(3)30-32(8,42-30)29(38)22-15-41-31(39)27(37)28(40-9)21(7)26(36)20(6)24(34)19(5)14-18(4)23(33)13-12-16(2)25(22)35/h10-11,14,16-18,20-22,24,27-30,34,37-38H,12-13,15H2,1-9H3 |
| InChI Key | YTOSLGBJMGPGPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O10 |
| Molecular Weight | 594.70 g/mol |
| Exact Mass | 594.34039779 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3,8-Dihydroxy-17-[hydroxy-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/cebd0940-8329-11ee-afa0-a33e78039d93.jpg "2D Structure of 3,8-Dihydroxy-17-[hydroxy-(2-methyl-3-pent-3-en-2-yloxiran-2-yl)methyl]-4-methoxy-5,7,9,11,15-pentamethyl-1-oxacyclooctadec-9-ene-2,6,12,16-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8682 | 86.82% |
| Caco-2 | - | 0.8323 | 83.23% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7305 | 73.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8239 | 82.39% |
| OATP1B3 inhibitior | + | 0.9154 | 91.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6886 | 68.86% |
| BSEP inhibitior | + | 0.7138 | 71.38% |
| P-glycoprotein inhibitior | + | 0.7054 | 70.54% |
| P-glycoprotein substrate | + | 0.7187 | 71.87% |
| CYP3A4 substrate | + | 0.7067 | 70.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.9045 | 90.45% |
| CYP2C9 inhibition | - | 0.7913 | 79.13% |
| CYP2C19 inhibition | - | 0.8475 | 84.75% |
| CYP2D6 inhibition | - | 0.9329 | 93.29% |
| CYP1A2 inhibition | - | 0.7315 | 73.15% |
| CYP2C8 inhibition | + | 0.4576 | 45.76% |
| CYP inhibitory promiscuity | - | 0.9745 | 97.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8328 | 83.28% |
| Carcinogenicity (trinary) | Non-required | 0.5754 | 57.54% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.6830 | 68.30% |
| Skin corrosion | - | 0.9460 | 94.60% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6579 | 65.79% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6106 | 61.06% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8673 | 86.73% |
| Acute Oral Toxicity (c) | III | 0.4662 | 46.62% |
| Estrogen receptor binding | + | 0.7130 | 71.30% |
| Androgen receptor binding | + | 0.6505 | 65.05% |
| Thyroid receptor binding | - | 0.5694 | 56.94% |
| Glucocorticoid receptor binding | + | 0.7154 | 71.54% |
| Aromatase binding | + | 0.5715 | 57.15% |
| PPAR gamma | + | 0.6637 | 66.37% |
| Honey bee toxicity | - | 0.6248 | 62.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8456 | 84.56% |
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 | 98.91% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.30% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.11% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 94.70% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.43% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.37% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL204 | P00734 | Thrombin | 86.92% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.66% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.50% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.94% | 97.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.90% | 92.78% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.17% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.07% | 99.18% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.91% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.42% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.32% | 96.47% |
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 | 73224190 |
| LOTUS | LTS0235263 |
| wikiData | Q105361791 |