rubiarbonol A 7-acetate
| Internal ID | 35366b83-8f4b-4768-a25b-3a4c4110d6b0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-6-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O5/c1-18(2)21-15-22(35)27-31(8)12-9-20-26(30(31,7)13-14-32(21,27)17-33)23(37-19(3)34)16-24-28(4,5)25(36)10-11-29(20,24)6/h9,18,21-27,33,35-36H,10-17H2,1-8H3/t21-,22+,23-,24-,25-,26-,27+,29+,30-,31+,32+/m0/s1 |
| InChI Key | XLTANSFXBPNHCI-WVPSKIRCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O5 |
| Molecular Weight | 516.80 g/mol |
| Exact Mass | 516.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.51 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| A'-Neo-26,28-dinorgammacer-9(11)-ene-3,7,19-triol, 17-(hydroxymethyl)-13-methyl-, 7-acetate, (3beta,7beta,19alpha,21beta)- |
| 1338588-80-9 |
| CHEBI:69500 |
| DTXSID901108769 |
| Q27137839 |
| 7beta-acetoxy-3beta,19alpha,28-trihydroxyarbor-9(11)-ene |
| (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-6-yl acetate |
| Aa(2)-Neo-26,28-dinorgammacer-9(11)-ene-3,7,19-triol, 17-(hydroxymethyl)-13-methyl-, 7-acetate, (3I(2),7I(2),19I+/-,21I(2))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.6506 | 65.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8834 | 88.34% |
| OATP2B1 inhibitior | - | 0.5734 | 57.34% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | - | 0.2329 | 23.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5161 | 51.61% |
| BSEP inhibitior | + | 0.6656 | 66.56% |
| P-glycoprotein inhibitior | - | 0.5813 | 58.13% |
| P-glycoprotein substrate | - | 0.5388 | 53.88% |
| CYP3A4 substrate | + | 0.6952 | 69.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8419 | 84.19% |
| CYP2C9 inhibition | - | 0.8339 | 83.39% |
| CYP2C19 inhibition | - | 0.9439 | 94.39% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.8982 | 89.82% |
| CYP2C8 inhibition | + | 0.5061 | 50.61% |
| CYP inhibitory promiscuity | - | 0.7650 | 76.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6912 | 69.12% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | + | 0.5647 | 56.47% |
| Skin corrosion | - | 0.9683 | 96.83% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4042 | 40.42% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6723 | 67.23% |
| skin sensitisation | - | 0.8523 | 85.23% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8259 | 82.59% |
| Acute Oral Toxicity (c) | III | 0.7626 | 76.26% |
| Estrogen receptor binding | + | 0.6379 | 63.79% |
| Androgen receptor binding | + | 0.7345 | 73.45% |
| Thyroid receptor binding | + | 0.5439 | 54.39% |
| Glucocorticoid receptor binding | + | 0.7345 | 73.45% |
| Aromatase binding | + | 0.6502 | 65.02% |
| PPAR gamma | + | 0.6477 | 64.77% |
| Honey bee toxicity | - | 0.7165 | 71.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 97.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.22% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.03% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.03% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.60% | 97.25% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.55% | 94.23% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.32% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.05% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.65% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.88% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.77% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.97% | 94.62% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.33% | 92.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.85% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.59% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.55% | 82.69% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.13% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 80.41% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.41% | 94.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.08% | 95.50% |
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