Levantilide C
| Internal ID | 6cca49dc-2183-4097-92d1-5e2eaf1df68c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one |
| SMILES (Canonical) | CCC(CCCC1C(CC(C=C(CC(C(C(C(CC(CC=CC=CC(=O)O1)O)O)(C)O)O)C)C)C)C)O |
| SMILES (Isomeric) | CCC(CCCC1C(CC(C=C(CC(C(C(C(CC(CC=CC=CC(=O)O1)O)O)(C)O)O)C)C)C)C)O |
| InChI | InChI=1S/C30H52O7/c1-7-24(31)13-11-14-26-22(4)17-20(2)16-21(3)18-23(5)29(35)30(6,36)27(33)19-25(32)12-9-8-10-15-28(34)37-26/h8-10,15-16,20,22-27,29,31-33,35-36H,7,11-14,17-19H2,1-6H3 |
| InChI Key | NRAFDWWUQUTQAC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O7 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.37130399 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| RefChem:153186 |
| SCHEMBL29940825 |
| CHEBI:215155 |
| 8,10,11,12-tetrahydroxy-20-(4-hydroxyhexyl)-11,13,15,17,19-pentamethyl-1-oxacycloicosa-3,5,15-trien-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8685 | 86.85% |
| Caco-2 | - | 0.7854 | 78.54% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6518 | 65.18% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8420 | 84.20% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9003 | 90.03% |
| P-glycoprotein inhibitior | + | 0.6029 | 60.29% |
| P-glycoprotein substrate | + | 0.6941 | 69.41% |
| CYP3A4 substrate | + | 0.7043 | 70.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | - | 0.5827 | 58.27% |
| CYP2C9 inhibition | - | 0.8226 | 82.26% |
| CYP2C19 inhibition | + | 0.6741 | 67.41% |
| CYP2D6 inhibition | - | 0.9390 | 93.90% |
| CYP1A2 inhibition | - | 0.8284 | 82.84% |
| CYP2C8 inhibition | + | 0.4744 | 47.44% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6643 | 66.43% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9531 | 95.31% |
| Skin irritation | + | 0.5178 | 51.78% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7739 | 77.39% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5127 | 51.27% |
| skin sensitisation | - | 0.7509 | 75.09% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7791 | 77.91% |
| Acute Oral Toxicity (c) | III | 0.4517 | 45.17% |
| Estrogen receptor binding | + | 0.6624 | 66.24% |
| Androgen receptor binding | + | 0.6370 | 63.70% |
| Thyroid receptor binding | - | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | + | 0.6755 | 67.55% |
| Aromatase binding | + | 0.5345 | 53.45% |
| PPAR gamma | - | 0.5169 | 51.69% |
| Honey bee toxicity | - | 0.7419 | 74.19% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9575 | 95.75% |
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 | 96.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.76% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.87% | 97.21% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.85% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.55% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.82% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.66% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.54% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.67% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.25% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.19% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.70% | 98.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.60% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587302 |
| LOTUS | LTS0145721 |
| wikiData | Q77562436 |