(10Z,12Z)-15,20,21-trihydroxy-5-[(1E,3E,8E)-5-hydroxy-2,7-dimethyldeca-1,3,8-trienyl]-13,17-dimethyl-18-methylidene-3,6,31,32-tetraoxatetracyclo[26.2.1.123,26.02,4]dotriaconta-10,12-dien-7-one
| Internal ID | 0faa3c50-acdc-41e4-bb91-f3c67526d226 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10Z,12Z)-15,20,21-trihydroxy-5-[(1E,3E,8E)-5-hydroxy-2,7-dimethyldeca-1,3,8-trienyl]-13,17-dimethyl-18-methylidene-3,6,31,32-tetraoxatetracyclo[26.2.1.123,26.02,4]dotriaconta-10,12-dien-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H66O9/c1-7-11-27(2)20-32(44)15-14-29(4)22-40-43-42(52-43)39-19-18-35(50-39)25-34-16-17-36(49-34)26-38(47)37(46)24-31(6)30(5)23-33(45)21-28(3)12-9-8-10-13-41(48)51-40/h7-9,11-12,14-15,22,27,30,32-40,42-47H,6,10,13,16-21,23-26H2,1-5H3/b9-8-,11-7+,15-14+,28-12-,29-22+ |
| InChI Key | QHPAMUREQCYAIK-UXUQVQBCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C43H66O9 |
| Molecular Weight | 727.00 g/mol |
| Exact Mass | 726.47068368 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (10Z,12Z)-15,20,21-trihydroxy-5-[(1E,3E,8E)-5-hydroxy-2,7-dimethyldeca-1,3,8-trienyl]-13,17-dimethyl-18-methylidene-3,6,31,32-tetraoxatetracyclo[26.2.1.123,26.02,4]dotriaconta-10,12-dien-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/ef2d56f0-8183-11ee-b497-bd282032b0b6.jpg "2D Structure of (10Z,12Z)-15,20,21-trihydroxy-5-[(1E,3E,8E)-5-hydroxy-2,7-dimethyldeca-1,3,8-trienyl]-13,17-dimethyl-18-methylidene-3,6,31,32-tetraoxatetracyclo[26.2.1.123,26.02,4]dotriaconta-10,12-dien-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9063 | 90.63% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6006 | 60.06% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.7827 | 78.27% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9922 | 99.22% |
| P-glycoprotein inhibitior | + | 0.7357 | 73.57% |
| P-glycoprotein substrate | + | 0.7707 | 77.07% |
| CYP3A4 substrate | + | 0.7161 | 71.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8720 | 87.20% |
| CYP3A4 inhibition | - | 0.5380 | 53.80% |
| CYP2C9 inhibition | - | 0.7946 | 79.46% |
| CYP2C19 inhibition | - | 0.6683 | 66.83% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | - | 0.6357 | 63.57% |
| CYP2C8 inhibition | + | 0.6930 | 69.30% |
| CYP inhibitory promiscuity | - | 0.9647 | 96.47% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5755 | 57.55% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9233 | 92.33% |
| Skin irritation | - | 0.5253 | 52.53% |
| Skin corrosion | - | 0.9249 | 92.49% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8429 | 84.29% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6176 | 61.76% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5596 | 55.96% |
| Acute Oral Toxicity (c) | III | 0.4167 | 41.67% |
| Estrogen receptor binding | + | 0.7989 | 79.89% |
| Androgen receptor binding | + | 0.6307 | 63.07% |
| Thyroid receptor binding | - | 0.5155 | 51.55% |
| Glucocorticoid receptor binding | + | 0.6590 | 65.90% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7212 | 72.12% |
| Honey bee toxicity | - | 0.6113 | 61.13% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9787 | 97.87% |
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 | 97.18% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.48% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.11% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.15% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.13% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.90% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.78% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.48% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.43% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.41% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.53% | 97.05% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.61% | 94.80% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.47% | 97.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.33% | 86.33% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.76% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.02% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.68% | 91.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.53% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
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 | 20786755 |
| LOTUS | LTS0001743 |
| wikiData | Q104250777 |