(+)-macrosphelide B
| Internal ID | 432d5903-9e07-4e6f-a11d-2798a0a13db8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-12,17H,8H2,1-3H3/b6-4+,7-5+/t9-,10-,11-,12+/m0/s1 |
| InChI Key | BUJQDSFTDISLDT-SEDYQILSSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H20O8 |
| Molecular Weight | 340.32 g/mol |
| Exact Mass | 340.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 172923-78-3 |
| DTXSID801043578 |
| Q44186030 |
| (4S,7E,9R,10S,13E,16S)-9-hydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12,15-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8822 | 88.22% |
| Caco-2 | - | 0.5970 | 59.70% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6504 | 65.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8611 | 86.11% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7725 | 77.25% |
| P-glycoprotein inhibitior | - | 0.7383 | 73.83% |
| P-glycoprotein substrate | - | 0.8386 | 83.86% |
| CYP3A4 substrate | - | 0.5192 | 51.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8900 | 89.00% |
| CYP3A4 inhibition | - | 0.9037 | 90.37% |
| CYP2C9 inhibition | - | 0.9595 | 95.95% |
| CYP2C19 inhibition | - | 0.9558 | 95.58% |
| CYP2D6 inhibition | - | 0.9601 | 96.01% |
| CYP1A2 inhibition | - | 0.9402 | 94.02% |
| CYP2C8 inhibition | - | 0.9477 | 94.77% |
| CYP inhibitory promiscuity | - | 0.9901 | 99.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7786 | 77.86% |
| Carcinogenicity (trinary) | Non-required | 0.4811 | 48.11% |
| Eye corrosion | - | 0.8952 | 89.52% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | - | 0.6488 | 64.88% |
| Skin corrosion | - | 0.8961 | 89.61% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4530 | 45.30% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.7568 | 75.68% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4746 | 47.46% |
| Acute Oral Toxicity (c) | III | 0.5363 | 53.63% |
| Estrogen receptor binding | - | 0.6450 | 64.50% |
| Androgen receptor binding | - | 0.6812 | 68.12% |
| Thyroid receptor binding | - | 0.7503 | 75.03% |
| Glucocorticoid receptor binding | - | 0.5828 | 58.28% |
| Aromatase binding | - | 0.7674 | 76.74% |
| PPAR gamma | - | 0.7387 | 73.87% |
| Honey bee toxicity | - | 0.9337 | 93.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6710 | 67.10% |
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 | 90.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.24% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.17% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.11% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.51% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.56% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.46% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 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 | 10830984 |
| LOTUS | LTS0136190 |
| wikiData | Q44186030 |