Sporulositol D
| Internal ID | 9de2276a-d861-46eb-a133-9aa9800bffca |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (2R,3R,4R,5R)-4-[[(3R,4aR,5S,8aS)-3-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]hexane-1,2,3,5,6-pentol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H38O8/c1-12-13(10-29-19(16(27)9-23)18(28)15(26)8-22)21(3)6-4-5-20(2,11-24)17(21)7-14(12)25/h14-19,22-28H,4-11H2,1-3H3/t14-,15-,16-,17+,18-,19-,20-,21-/m1/s1 |
| InChI Key | PSPAUIVYOCLYBY-WMAAIBCPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H38O8 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -0.67 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 9 |
| (2R,3R,4R,5R)-4-[[(3R,4aR,5S,8aS)-3-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]hexane-1,2,3,5,6-pentol |
| (2R,3R,4R,5R)-4-(((3R,4aR,5S,8aS)-3-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy)hexane-1,2,3,5,6-pentol |
| RefChem:185056 |
| CHEBI:206576 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9258 | 92.58% |
| Caco-2 | - | 0.7082 | 70.82% |
| Blood Brain Barrier | + | 0.6285 | 62.85% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6385 | 63.85% |
| OATP2B1 inhibitior | - | 0.7271 | 72.71% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.8522 | 85.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5608 | 56.08% |
| BSEP inhibitior | - | 0.6887 | 68.87% |
| P-glycoprotein inhibitior | - | 0.7722 | 77.22% |
| P-glycoprotein substrate | - | 0.6261 | 62.61% |
| CYP3A4 substrate | + | 0.6179 | 61.79% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.7543 | 75.43% |
| CYP3A4 inhibition | - | 0.8677 | 86.77% |
| CYP2C9 inhibition | - | 0.8632 | 86.32% |
| CYP2C19 inhibition | - | 0.8140 | 81.40% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.8646 | 86.46% |
| CYP2C8 inhibition | - | 0.6168 | 61.68% |
| CYP inhibitory promiscuity | - | 0.9377 | 93.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7224 | 72.24% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9502 | 95.02% |
| Skin irritation | - | 0.6341 | 63.41% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5627 | 56.27% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8670 | 86.70% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7620 | 76.20% |
| Acute Oral Toxicity (c) | III | 0.6404 | 64.04% |
| Estrogen receptor binding | + | 0.6511 | 65.11% |
| Androgen receptor binding | + | 0.5868 | 58.68% |
| Thyroid receptor binding | + | 0.6415 | 64.15% |
| Glucocorticoid receptor binding | + | 0.6762 | 67.62% |
| Aromatase binding | + | 0.7347 | 73.47% |
| PPAR gamma | + | 0.5440 | 54.40% |
| Honey bee toxicity | - | 0.8166 | 81.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9427 | 94.27% |
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 | 95.37% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.94% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.85% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.64% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.41% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.02% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.40% | 92.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.31% | 95.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.12% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.62% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.54% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682703 |
| LOTUS | LTS0059794 |
| wikiData | Q105214310 |