(4S,8S,10S,11S,18R)-4-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]oxy-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dienyl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one
| Internal ID | 0e26ed0f-a489-47ae-bbde-863f2ac4496c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,8S,10S,11S,18R)-4-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]oxy-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dienyl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52O11/c1-8-9-15-22(2)20-25-17-13-11-10-12-16-23(3)31(45-38)24(4)27(39-5)19-14-18-26(21-28(35)42-25)43-34-30(37)32(40-6)29(36)33(41-7)44-34/h8-14,18,20,23,25-27,29-34,36-38H,4,15-17,19,21H2,1-3,5-7H3/t23-,25+,26+,27-,29-,30+,31-,32-,33-,34+/m0/s1 |
| InChI Key | RFCKHGOUNFHNRF-FUZIRPQPSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H52O11 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.57 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (4S,8S,10S,11S,18R)-4-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]oxy-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dienyl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3e00de60-810d-11ee-aabc-4b725e1b3fc1.jpg "2D Structure of (4S,8S,10S,11S,18R)-4-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-4,6-dimethoxyoxan-2-yl]oxy-10-hydroperoxy-8-methoxy-11-methyl-18-(2-methylhexa-1,4-dienyl)-9-methylidene-1-oxacyclooctadeca-5,13,15-trien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5766 | 57.66% |
| Caco-2 | - | 0.8344 | 83.44% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5945 | 59.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7996 | 79.96% |
| OATP1B3 inhibitior | + | 0.9063 | 90.63% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9648 | 96.48% |
| P-glycoprotein inhibitior | + | 0.7329 | 73.29% |
| P-glycoprotein substrate | + | 0.5709 | 57.09% |
| CYP3A4 substrate | + | 0.6929 | 69.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.7484 | 74.84% |
| CYP2C9 inhibition | - | 0.8398 | 83.98% |
| CYP2C19 inhibition | - | 0.7026 | 70.26% |
| CYP2D6 inhibition | - | 0.8938 | 89.38% |
| CYP1A2 inhibition | - | 0.8399 | 83.99% |
| CYP2C8 inhibition | + | 0.6347 | 63.47% |
| CYP inhibitory promiscuity | - | 0.8498 | 84.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8728 | 87.28% |
| Carcinogenicity (trinary) | Non-required | 0.6706 | 67.06% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.9309 | 93.09% |
| Skin irritation | - | 0.7088 | 70.88% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8611 | 86.11% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6212 | 62.12% |
| skin sensitisation | - | 0.7937 | 79.37% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6024 | 60.24% |
| Acute Oral Toxicity (c) | III | 0.5240 | 52.40% |
| Estrogen receptor binding | + | 0.6656 | 66.56% |
| Androgen receptor binding | + | 0.6263 | 62.63% |
| Thyroid receptor binding | - | 0.5084 | 50.84% |
| Glucocorticoid receptor binding | + | 0.6410 | 64.10% |
| Aromatase binding | - | 0.4925 | 49.25% |
| PPAR gamma | + | 0.5988 | 59.88% |
| Honey bee toxicity | - | 0.6373 | 63.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9140 | 91.40% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.15% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.89% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.64% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.46% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.68% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.73% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.22% | 97.21% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.62% | 91.07% |
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 | 139587899 |
| LOTUS | LTS0245119 |
| wikiData | Q104246266 |