(2S,3S,4R,5S,6S)-2-[[(4R,6S,6aR,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | c9415594-fd63-4830-88aa-e72f96fa09d9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2S,3S,4R,5S,6S)-2-[[(4R,6S,6aR,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CCC2C(CC(C3=C(C(=C(C1=C23)OC4C(C(C(C(O4)C)O)O)O)O)C)C=C(C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@@H]2[C@H](C[C@@H](C3=C(C(=C(C1=C23)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)C)C=C(C)C)C |
| InChI | InChI=1S/C26H38O6/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)21(27)25(18)32-26-24(30)23(29)22(28)15(6)31-26/h9,12-13,15-17,22-24,26-30H,7-8,10H2,1-6H3/t12-,13+,15+,16+,17-,22-,23-,24+,26+/m1/s1 |
| InChI Key | KPQRZOMZOFKSLE-BSKQHLLNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O6 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.26683893 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,3S,4R,5S,6S)-2-[[(4R,6S,6aR,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1c6e1230-830b-11ee-9d22-2527192c96fd.jpg "2D Structure of (2S,3S,4R,5S,6S)-2-[[(4R,6S,6aR,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9222 | 92.22% |
| Caco-2 | - | 0.6423 | 64.23% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6091 | 60.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8487 | 84.87% |
| OATP1B3 inhibitior | + | 0.9184 | 91.84% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6813 | 68.13% |
| P-glycoprotein inhibitior | - | 0.6620 | 66.20% |
| P-glycoprotein substrate | - | 0.6077 | 60.77% |
| CYP3A4 substrate | + | 0.6315 | 63.15% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.7803 | 78.03% |
| CYP3A4 inhibition | - | 0.7341 | 73.41% |
| CYP2C9 inhibition | - | 0.6663 | 66.63% |
| CYP2C19 inhibition | + | 0.5486 | 54.86% |
| CYP2D6 inhibition | - | 0.7857 | 78.57% |
| CYP1A2 inhibition | + | 0.7215 | 72.15% |
| CYP2C8 inhibition | + | 0.5532 | 55.32% |
| CYP inhibitory promiscuity | - | 0.5767 | 57.67% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7134 | 71.34% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9344 | 93.44% |
| Skin irritation | - | 0.7075 | 70.75% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.5991 | 59.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7327 | 73.27% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.7447 | 74.47% |
| skin sensitisation | - | 0.7075 | 70.75% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9231 | 92.31% |
| Acute Oral Toxicity (c) | III | 0.4594 | 45.94% |
| Estrogen receptor binding | + | 0.6463 | 64.63% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | + | 0.6292 | 62.92% |
| Glucocorticoid receptor binding | - | 0.5217 | 52.17% |
| Aromatase binding | + | 0.5531 | 55.31% |
| PPAR gamma | + | 0.5791 | 57.91% |
| Honey bee toxicity | - | 0.7722 | 77.22% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.93% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.02% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.97% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.97% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.69% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.88% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.14% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.21% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.22% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.97% | 97.36% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.93% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.63% | 95.89% |
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 | 21728533 |
| LOTUS | LTS0242868 |
| wikiData | Q105144335 |