22-But-1-enyl-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
| Internal ID | f6e05ffc-45df-4013-9a12-e298c214dd1c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 22-but-1-enyl-14,15-dihydroxy-10,16-dimethoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one |
| SMILES (Canonical) | CCC=CC1CC=CC=CC(C(C(C(C=CC(C(C=CC=C(C=CC(=O)O1)C)C)OC)C)O)O)OC |
| SMILES (Isomeric) | CCC=CC1CC=CC=CC(C(C(C(C=CC(C(C=CC=C(C=CC(=O)O1)C)C)OC)C)O)O)OC |
| InChI | InChI=1S/C30H44O6/c1-7-8-15-25-16-10-9-11-17-27(35-6)30(33)29(32)24(4)19-20-26(34-5)23(3)14-12-13-22(2)18-21-28(31)36-25/h8-15,17-21,23-27,29-30,32-33H,7,16H2,1-6H3 |
| InChI Key | OGIODIOJAWTXMG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9037 | 90.37% |
| Caco-2 | - | 0.7252 | 72.52% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7084 | 70.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8253 | 82.53% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9665 | 96.65% |
| P-glycoprotein inhibitior | + | 0.7336 | 73.36% |
| P-glycoprotein substrate | - | 0.5106 | 51.06% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.8961 | 89.61% |
| CYP2C19 inhibition | - | 0.6508 | 65.08% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.9215 | 92.15% |
| CYP2C8 inhibition | + | 0.5150 | 51.50% |
| CYP inhibitory promiscuity | - | 0.9069 | 90.69% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.6282 | 62.82% |
| Eye corrosion | - | 0.9569 | 95.69% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.7470 | 74.70% |
| Skin corrosion | - | 0.9642 | 96.42% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7804 | 78.04% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6231 | 62.31% |
| skin sensitisation | - | 0.7734 | 77.34% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8907 | 89.07% |
| Acute Oral Toxicity (c) | III | 0.4910 | 49.10% |
| Estrogen receptor binding | + | 0.7111 | 71.11% |
| Androgen receptor binding | - | 0.5635 | 56.35% |
| Thyroid receptor binding | + | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.6363 | 63.63% |
| Aromatase binding | - | 0.4910 | 49.10% |
| PPAR gamma | + | 0.6180 | 61.80% |
| Honey bee toxicity | - | 0.7356 | 73.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6986 | 69.86% |
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 | 94.90% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.40% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.37% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.28% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.77% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.48% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.75% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.52% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
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 | 76416376 |
| LOTUS | LTS0179620 |
| wikiData | Q104193343 |