2-[2-[[8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 975dc583-2962-41c9-b902-a6f9f351842d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-[2-[[8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H76O15/c1-41(2)14-16-46(22-48)17-15-44(6)23(24(46)18-41)8-9-29-43(5)12-11-30(42(3,4)28(43)10-13-45(29,44)7)59-40-37(61-39-35(55)33(53)32(52)27(19-47)58-39)36(26(50)21-57-40)60-38-34(54)31(51)25(49)20-56-38/h8,24-40,47-55H,9-22H2,1-7H3 |
| InChI Key | JBHHSGRRSOLJHT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76O15 |
| Molecular Weight | 869.10 g/mol |
| Exact Mass | 868.51842171 g/mol |
| Topological Polar Surface Area (TPSA) | 237.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a8135020-86f7-11ee-897f-f771b37fcf62.jpg "2D Structure of 2-[2-[[8a-(Hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7084 | 70.84% |
| Caco-2 | - | 0.8871 | 88.71% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7876 | 78.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7619 | 76.19% |
| OATP1B3 inhibitior | - | 0.4367 | 43.67% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | + | 0.7452 | 74.52% |
| P-glycoprotein substrate | - | 0.7510 | 75.10% |
| CYP3A4 substrate | + | 0.7237 | 72.37% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9345 | 93.45% |
| CYP2C9 inhibition | - | 0.8819 | 88.19% |
| CYP2C19 inhibition | - | 0.8988 | 89.88% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.8923 | 89.23% |
| CYP2C8 inhibition | + | 0.6585 | 65.85% |
| CYP inhibitory promiscuity | - | 0.9600 | 96.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9091 | 90.91% |
| Skin irritation | - | 0.6425 | 64.25% |
| Skin corrosion | - | 0.9480 | 94.80% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7489 | 74.89% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.9302 | 93.02% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8429 | 84.29% |
| Acute Oral Toxicity (c) | III | 0.7434 | 74.34% |
| Estrogen receptor binding | + | 0.7722 | 77.22% |
| Androgen receptor binding | + | 0.7233 | 72.33% |
| Thyroid receptor binding | - | 0.6191 | 61.91% |
| Glucocorticoid receptor binding | + | 0.5962 | 59.62% |
| Aromatase binding | + | 0.6481 | 64.81% |
| PPAR gamma | + | 0.7264 | 72.64% |
| Honey bee toxicity | - | 0.6938 | 69.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9174 | 91.74% |
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 | 96.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.00% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.61% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.64% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.27% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.82% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.35% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.12% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.91% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.54% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.04% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.93% | 96.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.77% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.55% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.24% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.77% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73802026 |
| LOTUS | LTS0249852 |
| wikiData | Q105124345 |