7-(3,5-Dihydroxy-4,6-dimethoxyoxan-2-yl)oxy-11-methoxy-12,14-dimethyl-3-(2-methylhexa-1,4-dienyl)-4,17,18-trioxabicyclo[14.2.2]icosa-8,12,19-trien-5-one
| Internal ID | 398d4c0a-bee2-4906-97b0-d24ed38b2872 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 7-(3,5-dihydroxy-4,6-dimethoxyoxan-2-yl)oxy-11-methoxy-12,14-dimethyl-3-(2-methylhexa-1,4-dienyl)-4,17,18-trioxabicyclo[14.2.2]icosa-8,12,19-trien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H52O11/c1-8-9-11-21(2)17-27-19-26-15-14-25(44-45-26)18-22(3)16-23(4)28(38-5)13-10-12-24(20-29(35)41-27)42-34-31(37)32(39-6)30(36)33(40-7)43-34/h8-10,12,14-17,22,24-28,30-34,36-37H,11,13,18-20H2,1-7H3 |
| InChI Key | LSUQAKBDEGPAPB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52O11 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 7-(3,5-Dihydroxy-4,6-dimethoxyoxan-2-yl)oxy-11-methoxy-12,14-dimethyl-3-(2-methylhexa-1,4-dienyl)-4,17,18-trioxabicyclo[14.2.2]icosa-8,12,19-trien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/486dc070-854f-11ee-a6f5-935b365bf230.jpg "2D Structure of 7-(3,5-Dihydroxy-4,6-dimethoxyoxan-2-yl)oxy-11-methoxy-12,14-dimethyl-3-(2-methylhexa-1,4-dienyl)-4,17,18-trioxabicyclo[14.2.2]icosa-8,12,19-trien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8564 | 85.64% |
| Caco-2 | - | 0.8139 | 81.39% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4964 | 49.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8073 | 80.73% |
| OATP1B3 inhibitior | + | 0.8696 | 86.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9765 | 97.65% |
| P-glycoprotein inhibitior | + | 0.7730 | 77.30% |
| P-glycoprotein substrate | + | 0.5874 | 58.74% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.8504 | 85.04% |
| CYP2C9 inhibition | - | 0.8914 | 89.14% |
| CYP2C19 inhibition | - | 0.8002 | 80.02% |
| CYP2D6 inhibition | - | 0.8985 | 89.85% |
| CYP1A2 inhibition | - | 0.8718 | 87.18% |
| CYP2C8 inhibition | + | 0.6039 | 60.39% |
| CYP inhibitory promiscuity | - | 0.8295 | 82.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5924 | 59.24% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.9370 | 93.70% |
| Skin irritation | - | 0.7067 | 70.67% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.5054 | 50.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7678 | 76.78% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6371 | 63.71% |
| skin sensitisation | - | 0.8088 | 80.88% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5546 | 55.46% |
| Acute Oral Toxicity (c) | III | 0.4938 | 49.38% |
| Estrogen receptor binding | + | 0.6890 | 68.90% |
| Androgen receptor binding | + | 0.5223 | 52.23% |
| Thyroid receptor binding | - | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | + | 0.6966 | 69.66% |
| Aromatase binding | + | 0.5197 | 51.97% |
| PPAR gamma | + | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.6690 | 66.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9054 | 90.54% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.20% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.71% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.97% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.50% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.15% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.32% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.51% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.20% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.66% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.24% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.22% | 90.00% |
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 | 162920280 |
| LOTUS | LTS0222375 |
| wikiData | Q104171289 |