2-Hydroxy-3-(1,2,3,4,5-pentahydroxy-2-methylcyclopentyl)propanal
| Internal ID | d357c8d3-c7b1-4b35-bdb0-f5b43e3c2449 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclopentanols |
| IUPAC Name | 2-hydroxy-3-(1,2,3,4,5-pentahydroxy-2-methylcyclopentyl)propanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16O7/c1-8(15)6(13)5(12)7(14)9(8,16)2-4(11)3-10/h3-7,11-16H,2H2,1H3 |
| InChI Key | ADIPDRPBEZELRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16O7 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -3.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7971 | 79.71% |
| Caco-2 | - | 0.8954 | 89.54% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9700 | 97.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | - | 0.9671 | 96.71% |
| P-glycoprotein substrate | - | 0.9186 | 91.86% |
| CYP3A4 substrate | - | 0.5915 | 59.15% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.7922 | 79.22% |
| CYP3A4 inhibition | - | 0.9286 | 92.86% |
| CYP2C9 inhibition | - | 0.9336 | 93.36% |
| CYP2C19 inhibition | - | 0.9040 | 90.40% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.9098 | 90.98% |
| CYP2C8 inhibition | - | 0.9581 | 95.81% |
| CYP inhibitory promiscuity | - | 0.9759 | 97.59% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6664 | 66.64% |
| Eye corrosion | - | 0.9722 | 97.22% |
| Eye irritation | - | 0.9871 | 98.71% |
| Skin irritation | + | 0.5362 | 53.62% |
| Skin corrosion | - | 0.6558 | 65.58% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6314 | 63.14% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.7072 | 70.72% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6555 | 65.55% |
| Acute Oral Toxicity (c) | III | 0.6959 | 69.59% |
| Estrogen receptor binding | - | 0.5484 | 54.84% |
| Androgen receptor binding | - | 0.6000 | 60.00% |
| Thyroid receptor binding | - | 0.5910 | 59.10% |
| Glucocorticoid receptor binding | - | 0.5432 | 54.32% |
| Aromatase binding | - | 0.7634 | 76.34% |
| PPAR gamma | - | 0.7777 | 77.77% |
| Honey bee toxicity | - | 0.8387 | 83.87% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6533 | 65.33% |
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 | 94.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.62% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.64% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.86% | 97.25% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.68% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.10% | 90.00% |
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 | 162922566 |
| LOTUS | LTS0178568 |
| wikiData | Q103816014 |