Levantilide B
| Internal ID | 56cc83fb-aef6-4acf-b5ab-74dc8f4c4d49 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,15E)-8,10,12-trihydroxy-11,13,15,17,19-pentamethyl-20-(4-oxohexyl)-1-oxacycloicosa-3,5,15-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O6/c1-7-25(31)13-11-14-28-22(4)17-20(2)16-21(3)18-23(5)30(35)24(6)27(33)19-26(32)12-9-8-10-15-29(34)36-28/h8-10,15-16,20,22-24,26-28,30,32-33,35H,7,11-14,17-19H2,1-6H3/b9-8+,15-10+,21-16+ |
| InChI Key | ZGXMNNDLHXNOQU-YYCHHVQGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50O6 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9063 | 90.63% |
| Caco-2 | - | 0.7215 | 72.15% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6768 | 67.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7980 | 79.80% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | + | 0.6675 | 66.75% |
| P-glycoprotein substrate | + | 0.6199 | 61.99% |
| CYP3A4 substrate | + | 0.6856 | 68.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | + | 0.7807 | 78.07% |
| CYP2C9 inhibition | - | 0.8995 | 89.95% |
| CYP2C19 inhibition | + | 0.6051 | 60.51% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.8993 | 89.93% |
| CYP2C8 inhibition | + | 0.5716 | 57.16% |
| CYP inhibitory promiscuity | - | 0.9328 | 93.28% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7099 | 70.99% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.5762 | 57.62% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6786 | 67.86% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5146 | 51.46% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8582 | 85.82% |
| Acute Oral Toxicity (c) | II | 0.4076 | 40.76% |
| Estrogen receptor binding | + | 0.6412 | 64.12% |
| Androgen receptor binding | + | 0.5576 | 55.76% |
| Thyroid receptor binding | - | 0.6306 | 63.06% |
| Glucocorticoid receptor binding | + | 0.6224 | 62.24% |
| Aromatase binding | - | 0.6164 | 61.64% |
| PPAR gamma | - | 0.5640 | 56.40% |
| Honey bee toxicity | - | 0.7840 | 78.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.67% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.77% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.54% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.50% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.15% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.79% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.57% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.38% | 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 | 139586141 |
| LOTUS | LTS0115420 |
| wikiData | Q77499751 |