(1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-[[(2S,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
| Internal ID | 8036212a-603a-4861-a05f-214fee516dda |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-[[(2S,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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/C36H58O14/c1-28(2)10-12-32(27(43)44)13-11-30(4)18(23(32)25(28)41)6-7-20-29(3)14-19(39)24(40)33(17-38,21(29)8-9-31(20,30)5)16-34(45)26(42)36(48,49)35(46,47)22(15-37)50-34/h6,19-26,37-42,45-49H,7-17H2,1-5H3,(H,43,44)/t19-,20-,21-,22-,23-,24+,25+,26+,29-,30-,31-,32+,33+,34+/m1/s1 |
| InChI Key | ASMBRLBWECLKRA-CQWLAWASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H58O14 |
| Molecular Weight | 714.80 g/mol |
| Exact Mass | 714.38265652 g/mol |
| Topological Polar Surface Area (TPSA) | 269.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.68 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-[[(2S,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b64de920-86fe-11ee-91ee-b73837e4f2ea.jpg "2D Structure of (1S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-9-[[(2S,3R,6R)-2,3,4,4,5,5-hexahydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8325 | 83.25% |
| Caco-2 | - | 0.8447 | 84.47% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8269 | 82.69% |
| OATP2B1 inhibitior | - | 0.5790 | 57.90% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | - | 0.3800 | 38.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6093 | 60.93% |
| BSEP inhibitior | + | 0.5512 | 55.12% |
| P-glycoprotein inhibitior | + | 0.6907 | 69.07% |
| P-glycoprotein substrate | - | 0.5115 | 51.15% |
| CYP3A4 substrate | + | 0.6978 | 69.78% |
| CYP2C9 substrate | - | 0.8118 | 81.18% |
| CYP2D6 substrate | - | 0.8685 | 86.85% |
| CYP3A4 inhibition | - | 0.9059 | 90.59% |
| CYP2C9 inhibition | - | 0.8853 | 88.53% |
| CYP2C19 inhibition | - | 0.8684 | 86.84% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8575 | 85.75% |
| CYP2C8 inhibition | + | 0.6664 | 66.64% |
| CYP inhibitory promiscuity | - | 0.9726 | 97.26% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6540 | 65.40% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9132 | 91.32% |
| Skin irritation | - | 0.6094 | 60.94% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8218 | 82.18% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8688 | 86.88% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6350 | 63.50% |
| Acute Oral Toxicity (c) | III | 0.7873 | 78.73% |
| Estrogen receptor binding | + | 0.6899 | 68.99% |
| Androgen receptor binding | + | 0.7588 | 75.88% |
| Thyroid receptor binding | - | 0.4896 | 48.96% |
| Glucocorticoid receptor binding | + | 0.6707 | 67.07% |
| Aromatase binding | + | 0.6506 | 65.06% |
| PPAR gamma | + | 0.6631 | 66.31% |
| Honey bee toxicity | - | 0.8159 | 81.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9441 | 94.41% |
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 | 98.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.22% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.35% | 95.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.20% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.86% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.66% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.29% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.88% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102145922 |
| LOTUS | LTS0163593 |
| wikiData | Q104917927 |