Leptazoline D
| Internal ID | da98a63e-9f74-49d0-a289-cb3847f7b0cf |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | (2S,3S)-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxy-3-[(4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22N2O7/c1-8-12(13(22)14(23)15(24)17-9(6-19)7-20)18-16(25-8)10-4-2-3-5-11(10)21/h2-5,8-9,12-14,19-23H,6-7H2,1H3,(H,17,24)/t8-,12+,13-,14-/m0/s1 |
| InChI Key | XXWREFOKTUTPHF-ISTUKMMPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H22N2O7 |
| Molecular Weight | 354.35 g/mol |
| Exact Mass | 354.14270105 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.88 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| DTXSID101019108 |
| (2S,3S)-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxy-3-[(4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]propanamide |
| (2S,3S)-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxy-3-((4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl)propanamide |
| (2S,3S)-N-(1,3-Dihydroxypropan-2-yl)-2,3-dihydroxy-3-((4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl)propanimidate |
| (2S,3S)-N-(1,3-Dihydroxypropan-2-yl)-2,3-dihydroxy-3-[(4S,5S)-2-(2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]propanimidate |
| RefChem:152831 |
| DTXCID601477111 |
| NOCAS_1019108 |
| CHEBI:210170 |
| DB15554 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9016 | 90.16% |
| Caco-2 | - | 0.7961 | 79.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6476 | 64.76% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8684 | 86.84% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8426 | 84.26% |
| P-glycoprotein inhibitior | - | 0.8550 | 85.50% |
| P-glycoprotein substrate | - | 0.5127 | 51.27% |
| CYP3A4 substrate | + | 0.5720 | 57.20% |
| CYP2C9 substrate | - | 0.6062 | 60.62% |
| CYP2D6 substrate | - | 0.8518 | 85.18% |
| CYP3A4 inhibition | - | 0.7931 | 79.31% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.8972 | 89.72% |
| CYP2D6 inhibition | - | 0.9047 | 90.47% |
| CYP1A2 inhibition | - | 0.7419 | 74.19% |
| CYP2C8 inhibition | - | 0.7955 | 79.55% |
| CYP inhibitory promiscuity | - | 0.8394 | 83.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7275 | 72.75% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9759 | 97.59% |
| Skin irritation | - | 0.7795 | 77.95% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5706 | 57.06% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7116 | 71.16% |
| skin sensitisation | - | 0.7915 | 79.15% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6699 | 66.99% |
| Acute Oral Toxicity (c) | III | 0.6913 | 69.13% |
| Estrogen receptor binding | + | 0.7251 | 72.51% |
| Androgen receptor binding | - | 0.4823 | 48.23% |
| Thyroid receptor binding | + | 0.5807 | 58.07% |
| Glucocorticoid receptor binding | - | 0.5827 | 58.27% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | + | 0.5186 | 51.86% |
| Honey bee toxicity | - | 0.9375 | 93.75% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.8670 | 86.70% |
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 | 96.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.12% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.26% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.01% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.49% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.16% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.37% | 85.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.01% | 98.05% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.77% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 80.53% | 97.50% |
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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| PubChem | 145994626 |
| LOTUS | LTS0123515 |
| wikiData | Q70766806 |