4-(3,5-Dihydroxy-4,6-dimethoxyoxan-2-yl)oxy-6-hydroxy-8-methoxy-9,11-dimethyl-18-(2-methylhexa-1,4-dienyl)-1-oxacyclooctadeca-9,13,15-trien-2-one
| Internal ID | 8b33c4d5-7de3-43f7-bc29-95189c4fb057 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 4-(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy-6-hydroxy-8-methoxy-9,11-dimethyl-18-(2-methylhexa-1,4-dienyl)-1-oxacyclooctadeca-9,13,15-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O10/c1-8-9-14-23(3)18-26-16-13-11-10-12-15-22(2)17-24(4)28(39-5)20-25(35)19-27(21-29(36)42-26)43-34-31(38)32(40-6)30(37)33(41-7)44-34/h8-13,17-18,22,25-28,30-35,37-38H,14-16,19-21H2,1-7H3 |
| InChI Key | VGNZCDQSHWXYFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H54O10 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7087 | 70.87% |
| Caco-2 | - | 0.8180 | 81.80% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5956 | 59.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8118 | 81.18% |
| OATP1B3 inhibitior | + | 0.9169 | 91.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9354 | 93.54% |
| P-glycoprotein inhibitior | + | 0.7340 | 73.40% |
| P-glycoprotein substrate | + | 0.5632 | 56.32% |
| CYP3A4 substrate | + | 0.6919 | 69.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9020 | 90.20% |
| CYP3A4 inhibition | - | 0.9093 | 90.93% |
| CYP2C9 inhibition | - | 0.9151 | 91.51% |
| CYP2C19 inhibition | - | 0.7895 | 78.95% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | - | 0.9330 | 93.30% |
| CYP2C8 inhibition | + | 0.6246 | 62.46% |
| CYP inhibitory promiscuity | - | 0.9008 | 90.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6761 | 67.61% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9422 | 94.22% |
| Skin irritation | - | 0.6648 | 66.48% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7770 | 77.70% |
| Micronuclear | - | 0.6541 | 65.41% |
| Hepatotoxicity | + | 0.5977 | 59.77% |
| skin sensitisation | - | 0.8213 | 82.13% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7577 | 75.77% |
| Acute Oral Toxicity (c) | III | 0.4824 | 48.24% |
| Estrogen receptor binding | + | 0.6978 | 69.78% |
| Androgen receptor binding | + | 0.5442 | 54.42% |
| Thyroid receptor binding | - | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | + | 0.6381 | 63.81% |
| Aromatase binding | + | 0.5204 | 52.04% |
| PPAR gamma | + | 0.5706 | 57.06% |
| Honey bee toxicity | - | 0.6219 | 62.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7360 | 73.60% |
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 | 97.00% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.17% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.25% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.60% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.09% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.96% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.21% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.61% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.96% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.68% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162962361 |
| LOTUS | LTS0254137 |
| wikiData | Q104199365 |