Macrolactin V
| Internal ID | e91e546b-98b9-4bda-b684-32e5c3e69544 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,5Z,8R,9Z,11Z,13R,14R,16R,17Z,19Z,24R)-8,13,14,16-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one |
| SMILES (Canonical) | CC1CCCC=CC=CC(CC(C(C=CC=CC(CC=CC=CC(=O)O1)O)O)O)O |
| SMILES (Isomeric) | C[C@@H]1CCC/C=C\C=C/[C@@H](C[C@H]([C@@H](/C=C\C=C/[C@@H](C/C=C\C=C/C(=O)O1)O)O)O)O |
| InChI | InChI=1S/C24H34O6/c1-19-12-6-3-2-4-7-15-21(26)18-23(28)22(27)16-11-10-14-20(25)13-8-5-9-17-24(29)30-19/h2,4-5,7-11,14-17,19-23,25-28H,3,6,12-13,18H2,1H3/b4-2-,8-5-,14-10-,15-7-,16-11-,17-9-/t19-,20-,21+,22-,23-/m1/s1 |
| InChI Key | NRAXHZVAYZPXKQ-BHWGLSPDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7556 | 75.56% |
| Caco-2 | - | 0.7678 | 76.78% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5742 | 57.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8582 | 85.82% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4693 | 46.93% |
| P-glycoprotein inhibitior | - | 0.5671 | 56.71% |
| P-glycoprotein substrate | - | 0.6822 | 68.22% |
| CYP3A4 substrate | + | 0.6149 | 61.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.8390 | 83.90% |
| CYP2C9 inhibition | - | 0.9490 | 94.90% |
| CYP2C19 inhibition | - | 0.9163 | 91.63% |
| CYP2D6 inhibition | - | 0.9560 | 95.60% |
| CYP1A2 inhibition | - | 0.8427 | 84.27% |
| CYP2C8 inhibition | - | 0.8342 | 83.42% |
| CYP inhibitory promiscuity | - | 0.9877 | 98.77% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6742 | 67.42% |
| Eye corrosion | - | 0.9623 | 96.23% |
| Eye irritation | - | 0.9501 | 95.01% |
| Skin irritation | + | 0.5864 | 58.64% |
| Skin corrosion | - | 0.7423 | 74.23% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5601 | 56.01% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5289 | 52.89% |
| skin sensitisation | - | 0.7911 | 79.11% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5916 | 59.16% |
| Acute Oral Toxicity (c) | III | 0.5023 | 50.23% |
| Estrogen receptor binding | + | 0.7742 | 77.42% |
| Androgen receptor binding | - | 0.5224 | 52.24% |
| Thyroid receptor binding | - | 0.6211 | 62.11% |
| Glucocorticoid receptor binding | + | 0.5815 | 58.15% |
| Aromatase binding | - | 0.5354 | 53.54% |
| PPAR gamma | + | 0.6674 | 66.74% |
| Honey bee toxicity | - | 0.8531 | 85.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4110 | 41.10% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.78% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.43% | 91.07% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.22% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.33% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.20% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.94% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.70% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.69% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.42% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587772 |
| LOTUS | LTS0090545 |
| wikiData | Q77573646 |