Irciniastatin B
| Internal ID | 514d114f-837f-4167-94f7-88dc72aa09fa |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (2S,3S)-N-[(S)-[(2S,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-5,5-dimethyl-4-oxooxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H45NO11/c1-14(2)9-22(40-7)27(37)28(38)32-29(41-8)23-13-24(36)31(5,6)25(42-23)12-19(34)16(4)21-10-17-15(3)18(33)11-20(35)26(17)30(39)43-21/h11,16,19,21-23,25,27,29,33-35,37H,1,9-10,12-13H2,2-8H3,(H,32,38)/t16-,19+,21-,22+,23+,25-,27+,29+/m1/s1 |
| InChI Key | MSZITYUGWBXQOC-BTSGJVQSSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C31H45NO11 |
| Molecular Weight | 607.70 g/mol |
| Exact Mass | 607.29926125 g/mol |
| Topological Polar Surface Area (TPSA) | 181.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 12 |
| SCHEMBL17301370 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8198 | 81.98% |
| Caco-2 | - | 0.8315 | 83.15% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4391 | 43.91% |
| OATP2B1 inhibitior | - | 0.5708 | 57.08% |
| OATP1B1 inhibitior | + | 0.7972 | 79.72% |
| OATP1B3 inhibitior | + | 0.9063 | 90.63% |
| MATE1 inhibitior | - | 0.8446 | 84.46% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4811 | 48.11% |
| P-glycoprotein inhibitior | + | 0.7262 | 72.62% |
| P-glycoprotein substrate | + | 0.7519 | 75.19% |
| CYP3A4 substrate | + | 0.7057 | 70.57% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.7771 | 77.71% |
| CYP2C9 inhibition | - | 0.7839 | 78.39% |
| CYP2C19 inhibition | - | 0.8141 | 81.41% |
| CYP2D6 inhibition | - | 0.9108 | 91.08% |
| CYP1A2 inhibition | - | 0.7104 | 71.04% |
| CYP2C8 inhibition | + | 0.5978 | 59.78% |
| CYP inhibitory promiscuity | - | 0.7836 | 78.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5623 | 56.23% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9239 | 92.39% |
| Skin irritation | - | 0.7632 | 76.32% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3807 | 38.07% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6167 | 61.67% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.7189 | 71.89% |
| Acute Oral Toxicity (c) | III | 0.5345 | 53.45% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.5355 | 53.55% |
| Glucocorticoid receptor binding | + | 0.8059 | 80.59% |
| Aromatase binding | + | 0.7929 | 79.29% |
| PPAR gamma | + | 0.6886 | 68.86% |
| Honey bee toxicity | - | 0.6854 | 68.54% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6847 | 68.47% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.82% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.60% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.45% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.02% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.01% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.23% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.05% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.91% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.84% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.95% | 91.24% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.42% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.09% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.08% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.69% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.48% | 96.21% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.30% | 80.96% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.88% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.11% | 93.40% |
| CHEMBL5028 | O14672 | ADAM10 | 81.99% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.32% | 97.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.20% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.06% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.06% | 94.00% |
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 | 66575256 |
| LOTUS | LTS0157081 |
| wikiData | Q105171540 |