Ivain IV
| Internal ID | 9e075b88-827e-4141-8398-051ce0ea307c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16+,19+,20-,21+,22?,23-,24?,26-,27-,28-,29+/m0/s1 |
| InChI Key | XMVULWKEVGKECE-XLZCRXHSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O10 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| 79495-88-8 |
| Caryoptinol, 14,15-dihydro-2-hydroxy-, 3-(2-methylbutanoate), (2beta,3beta)- |
| Butanoic acid, 2-methyl-, (1R,2S,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-5-((2S,3aR,6aS)-hexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester |
| Butanoic acid, 2-methyl-, 8-(acetyloxy)-8a-((acetyloxy)methyl)-5-(hexahydrofuro(2,3-b)furan-2-yl)octahydro-3-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-2-yl ester, (1R-(1alpha,2beta,3beta,4abeta,5beta(2S*,3aR*,6aS*),6alpha,8alpha,8aalpha))-(partial)- |
| DTXSID001000538 |
| (1R,3S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(3aR,6aS)-hexahydrofuro[2,3-b]furan-2-yl]-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl (2S)-2-methylbutanoate |
| 8-(Acetyloxy)-8a-[(acetyloxy)methyl]-5-(hexahydrofuro[2,3-b]furan-2-yl)-3-hydroxy-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9708 | 97.08% |
| Caco-2 | - | 0.7298 | 72.98% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7568 | 75.68% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8503 | 85.03% |
| OATP1B3 inhibitior | + | 0.9070 | 90.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8496 | 84.96% |
| P-glycoprotein inhibitior | + | 0.6905 | 69.05% |
| P-glycoprotein substrate | + | 0.5795 | 57.95% |
| CYP3A4 substrate | + | 0.6846 | 68.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8535 | 85.35% |
| CYP3A4 inhibition | + | 0.5542 | 55.42% |
| CYP2C9 inhibition | - | 0.7341 | 73.41% |
| CYP2C19 inhibition | - | 0.7730 | 77.30% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.9198 | 91.98% |
| CYP2C8 inhibition | + | 0.5565 | 55.65% |
| CYP inhibitory promiscuity | - | 0.8911 | 89.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5209 | 52.09% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.5895 | 58.95% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5274 | 52.74% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5130 | 51.30% |
| Acute Oral Toxicity (c) | I | 0.4571 | 45.71% |
| Estrogen receptor binding | + | 0.8177 | 81.77% |
| Androgen receptor binding | + | 0.7028 | 70.28% |
| Thyroid receptor binding | - | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.7157 | 71.57% |
| Aromatase binding | + | 0.7150 | 71.50% |
| PPAR gamma | + | 0.6879 | 68.79% |
| Honey bee toxicity | - | 0.7538 | 75.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 | 98.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.50% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 94.16% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.62% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.78% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.98% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.45% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.01% | 85.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.01% | 95.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.93% | 89.05% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.41% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.28% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.23% | 89.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.47% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.40% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.13% | 82.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.91% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.60% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.35% | 96.77% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.00% | 97.47% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.98% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.73% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.31% | 97.28% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.91% | 95.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.90% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.62% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.49% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.57% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.35% | 95.36% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.35% | 96.61% |
| PubChem | 157527 |
| LOTUS | LTS0190909 |
| wikiData | Q82994188 |