Ivain Ii
| Internal ID | dcd5f88f-b723-487c-addd-6d792187effb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,2S,4aR,5S,6R,8S,8aR)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O9/c1-15(2)24(31)36-21-8-7-20-26(6,22-12-19-9-10-32-25(19)37-22)16(3)11-23(35-18(5)30)27(20,13-33-17(4)29)28(21)14-34-28/h15-16,19-23,25H,7-14H2,1-6H3/t16-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1 |
| InChI Key | PWKXWHAZACEABO-LIPLWNDUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C28H42O9 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| CHEBI:67466 |
| Q27135933 |
| (1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate |
| [(1R,2S,4aR,5S,6R,8S,8aR)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | - | 0.6595 | 65.95% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8250 | 82.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8719 | 87.19% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7594 | 75.94% |
| P-glycoprotein inhibitior | + | 0.7022 | 70.22% |
| P-glycoprotein substrate | + | 0.5313 | 53.13% |
| CYP3A4 substrate | + | 0.6864 | 68.64% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8627 | 86.27% |
| CYP3A4 inhibition | - | 0.7386 | 73.86% |
| CYP2C9 inhibition | - | 0.7032 | 70.32% |
| CYP2C19 inhibition | - | 0.7078 | 70.78% |
| CYP2D6 inhibition | - | 0.9452 | 94.52% |
| CYP1A2 inhibition | - | 0.9218 | 92.18% |
| CYP2C8 inhibition | + | 0.6122 | 61.22% |
| CYP inhibitory promiscuity | - | 0.8656 | 86.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5416 | 54.16% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8795 | 87.95% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.5737 | 57.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4699 | 46.99% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5513 | 55.13% |
| Acute Oral Toxicity (c) | III | 0.4293 | 42.93% |
| Estrogen receptor binding | + | 0.8734 | 87.34% |
| Androgen receptor binding | + | 0.6911 | 69.11% |
| Thyroid receptor binding | - | 0.4913 | 49.13% |
| Glucocorticoid receptor binding | + | 0.7631 | 76.31% |
| Aromatase binding | + | 0.7482 | 74.82% |
| PPAR gamma | + | 0.7772 | 77.72% |
| Honey bee toxicity | - | 0.7275 | 72.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 98.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.64% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.30% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 92.32% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.66% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.25% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.94% | 89.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.76% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.61% | 96.47% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.09% | 97.28% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.88% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.63% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.76% | 94.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.69% | 95.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.98% | 96.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.92% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.61% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.90% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.41% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.35% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.35% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.26% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.22% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.96% | 95.50% |
| PubChem | 21123570 |
| NPASS | NPC288839 |
| LOTUS | LTS0019021 |
| wikiData | Q27135933 |