Scleramide
| Internal ID | ed0c79bf-8f34-4a3e-827e-e3daa696473a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 3-[(2S,5S,11S,14S)-5,11,14-tribenzyl-4,13-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H45N7O7/c1-44-30(21-26-14-8-4-9-15-26)35(49)41-24-34(48)43-29(20-25-12-6-3-7-13-25)38(52)45(2)31(22-27-16-10-5-11-17-27)36(50)40-23-33(47)42-28(37(44)51)18-19-32(39)46/h3-17,28-31H,18-24H2,1-2H3,(H2,39,46)(H,40,50)(H,41,49)(H,42,47)(H,43,48)/t28-,29-,30-,31-/m0/s1 |
| InChI Key | UTVCBQCZOQNCAY-ORYMTKCHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C38H45N7O7 |
| Molecular Weight | 711.80 g/mol |
| Exact Mass | 711.33804680 g/mol |
| Topological Polar Surface Area (TPSA) | 200.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| CHEMBL509938 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8039 | 80.39% |
| Caco-2 | - | 0.8701 | 87.01% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4324 | 43.24% |
| OATP2B1 inhibitior | + | 0.5614 | 56.14% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9774 | 97.74% |
| P-glycoprotein inhibitior | + | 0.8232 | 82.32% |
| P-glycoprotein substrate | + | 0.7437 | 74.37% |
| CYP3A4 substrate | + | 0.5773 | 57.73% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8142 | 81.42% |
| CYP3A4 inhibition | - | 0.7506 | 75.06% |
| CYP2C9 inhibition | - | 0.8313 | 83.13% |
| CYP2C19 inhibition | - | 0.8033 | 80.33% |
| CYP2D6 inhibition | - | 0.9211 | 92.11% |
| CYP1A2 inhibition | - | 0.9623 | 96.23% |
| CYP2C8 inhibition | - | 0.7147 | 71.47% |
| CYP inhibitory promiscuity | - | 0.9887 | 98.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8010 | 80.10% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9339 | 93.39% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7770 | 77.70% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5681 | 56.81% |
| skin sensitisation | - | 0.9121 | 91.21% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8953 | 89.53% |
| Acute Oral Toxicity (c) | III | 0.7229 | 72.29% |
| Estrogen receptor binding | + | 0.7374 | 73.74% |
| Androgen receptor binding | + | 0.6707 | 67.07% |
| Thyroid receptor binding | + | 0.6141 | 61.41% |
| Glucocorticoid receptor binding | + | 0.7279 | 72.79% |
| Aromatase binding | - | 0.4835 | 48.35% |
| PPAR gamma | + | 0.7518 | 75.18% |
| Honey bee toxicity | - | 0.9298 | 92.98% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6559 | 65.59% |
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 | 99.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.12% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.51% | 85.14% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.58% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.11% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.28% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.62% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.13% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.06% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.30% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.97% | 90.00% |
| CHEMBL4071 | P08311 | Cathepsin G | 82.80% | 94.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.25% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.04% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.58% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
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 | 10818573 |
| LOTUS | LTS0101556 |
| wikiData | Q105279121 |