(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
| Internal ID | fee4bdde-6d1f-44b0-8b12-47bc783dad9a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H56O8/c1-19-9-14-34(30(40)41)15-16-35(18-36)21(26(34)20(19)2)7-8-24-32(5)12-11-25(31(3,4)23(32)10-13-33(24,35)6)43-29-28(39)27(38)22(37)17-42-29/h7,19-20,22-29,36-39H,8-18H2,1-6H3,(H,40,41)/t19-,20+,22+,23+,24-,25+,26+,27+,28-,29+,32+,33-,34+,35+/m1/s1 |
| InChI Key | FAXIUIHSEXYLHK-ACFDOYQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56O8 |
| Molecular Weight | 604.80 g/mol |
| Exact Mass | 604.39751874 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/77bca640-86e8-11ee-accc-1f2037df55e7.jpg "2D Structure of (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-(hydroxymethyl)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8280 | 82.80% |
| Caco-2 | - | 0.8114 | 81.14% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8569 | 85.69% |
| OATP2B1 inhibitior | - | 0.5744 | 57.44% |
| OATP1B1 inhibitior | + | 0.8123 | 81.23% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6526 | 65.26% |
| BSEP inhibitior | - | 0.6072 | 60.72% |
| P-glycoprotein inhibitior | + | 0.6359 | 63.59% |
| P-glycoprotein substrate | - | 0.6066 | 60.66% |
| CYP3A4 substrate | + | 0.7179 | 71.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.8968 | 89.68% |
| CYP2C9 inhibition | - | 0.8549 | 85.49% |
| CYP2C19 inhibition | - | 0.8686 | 86.86% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.8265 | 82.65% |
| CYP2C8 inhibition | + | 0.6844 | 68.44% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6921 | 69.21% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9321 | 93.21% |
| Skin irritation | - | 0.6263 | 62.63% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4150 | 41.50% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6893 | 68.93% |
| skin sensitisation | - | 0.8865 | 88.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.9140 | 91.40% |
| Acute Oral Toxicity (c) | III | 0.8000 | 80.00% |
| Estrogen receptor binding | + | 0.6185 | 61.85% |
| Androgen receptor binding | + | 0.7323 | 73.23% |
| Thyroid receptor binding | - | 0.5986 | 59.86% |
| Glucocorticoid receptor binding | + | 0.6491 | 64.91% |
| Aromatase binding | + | 0.6110 | 61.10% |
| PPAR gamma | + | 0.6001 | 60.01% |
| Honey bee toxicity | - | 0.7426 | 74.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9499 | 94.99% |
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 | 94.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.49% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.96% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.84% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.35% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 84.86% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.59% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.89% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.01% | 94.33% |
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 | 163185120 |
| LOTUS | LTS0202905 |
| wikiData | Q105118532 |