4)]-alpha-L-arabinopyranosyl)oxy]-27-hydroxy-olean-12-en-28-oic acid
| Internal ID | 857de925-6061-415a-bccd-c4412223fdf1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6a-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H76O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-44(6)27(43(29,4)5)10-13-45(7)28(44)9-8-23-24-18-42(2,3)14-15-46(24,41(57)58)16-17-47(23,45)21-49/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58) |
| InChI Key | RNHLYDFRRIHVAM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H76O17 |
| Molecular Weight | 913.10 g/mol |
| Exact Mass | 912.50825095 g/mol |
| Topological Polar Surface Area (TPSA) | 275.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.35 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 9 |
| MFCD29049483 |
| 6a-(hydroxymethyl)-10-[4-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
![2D Structure of 4)]-alpha-L-arabinopyranosyl)oxy]-27-hydroxy-olean-12-en-28-oic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-alpha-l-arabinopyranosyloxy-27-hydroxy-olean-12-en-28-oic-acid.jpg "2D Structure of 4)]-alpha-L-arabinopyranosyl)oxy]-27-hydroxy-olean-12-en-28-oic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7499 | 74.99% |
| Caco-2 | - | 0.8870 | 88.70% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8758 | 87.58% |
| OATP2B1 inhibitior | - | 0.8788 | 87.88% |
| OATP1B1 inhibitior | + | 0.7283 | 72.83% |
| OATP1B3 inhibitior | - | 0.5977 | 59.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5776 | 57.76% |
| BSEP inhibitior | + | 0.7514 | 75.14% |
| P-glycoprotein inhibitior | + | 0.7508 | 75.08% |
| P-glycoprotein substrate | - | 0.6197 | 61.97% |
| CYP3A4 substrate | + | 0.7310 | 73.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.9589 | 95.89% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.9003 | 90.03% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8671 | 86.71% |
| CYP2C8 inhibition | + | 0.6987 | 69.87% |
| CYP inhibitory promiscuity | - | 0.9423 | 94.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6313 | 63.13% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9075 | 90.75% |
| Skin irritation | - | 0.6520 | 65.20% |
| Skin corrosion | - | 0.9500 | 95.00% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6473 | 64.73% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.9334 | 93.34% |
| skin sensitisation | - | 0.8940 | 89.40% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9019 | 90.19% |
| Acute Oral Toxicity (c) | III | 0.7822 | 78.22% |
| Estrogen receptor binding | + | 0.7764 | 77.64% |
| Androgen receptor binding | + | 0.7354 | 73.54% |
| Thyroid receptor binding | - | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | + | 0.6607 | 66.07% |
| Aromatase binding | + | 0.6569 | 65.69% |
| PPAR gamma | + | 0.7636 | 76.36% |
| Honey bee toxicity | - | 0.6529 | 65.29% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5650 | 56.50% |
| Fish aquatic toxicity | + | 0.9603 | 96.03% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.85% | 90.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.89% | 97.36% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.95% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.69% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.49% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.58% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 86.86% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.72% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.29% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.88% | 97.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.64% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85084732 |
| LOTUS | LTS0090505 |
| wikiData | Q105241344 |