(2S,3S,4R,5S,6S)-2-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | 18cdf463-4682-47d1-aa63-2a97d8268ebb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | (2S,3S,4R,5S,6S)-2-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O6/c1-11(2)9-16-10-13(4)17-8-7-12(3)18-20(17)19(16)14(5)25(22(18)28)32-26-24(30)23(29)21(27)15(6)31-26/h9,12-13,15-17,21,23-24,26-30H,7-8,10H2,1-6H3/t12-,13-,15-,16+,17+,21+,23+,24-,26-/m0/s1 |
| InChI Key | LIAAPIYLHKRUNZ-ADEZWYPRSA-N |
| Popularity | 4 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-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/97702d40-85fc-11ee-b56e-05acca4cec03.jpg "2D Structure of (2S,3S,4R,5S,6S)-2-[[(4S,6S,6aR,9S)-1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8675 | 86.75% |
| Caco-2 | - | 0.5978 | 59.78% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6320 | 63.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8330 | 83.30% |
| OATP1B3 inhibitior | + | 0.9257 | 92.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5679 | 56.79% |
| P-glycoprotein inhibitior | - | 0.7062 | 70.62% |
| P-glycoprotein substrate | - | 0.6410 | 64.10% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.7803 | 78.03% |
| CYP3A4 inhibition | - | 0.7628 | 76.28% |
| CYP2C9 inhibition | - | 0.6054 | 60.54% |
| CYP2C19 inhibition | + | 0.5963 | 59.63% |
| CYP2D6 inhibition | - | 0.7347 | 73.47% |
| CYP1A2 inhibition | + | 0.7710 | 77.10% |
| CYP2C8 inhibition | + | 0.5735 | 57.35% |
| CYP inhibitory promiscuity | - | 0.5280 | 52.80% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7147 | 71.47% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.6909 | 69.09% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.5691 | 56.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6913 | 69.13% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7395 | 73.95% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8533 | 85.33% |
| Acute Oral Toxicity (c) | III | 0.4431 | 44.31% |
| Estrogen receptor binding | + | 0.6493 | 64.93% |
| Androgen receptor binding | + | 0.6056 | 60.56% |
| Thyroid receptor binding | + | 0.6190 | 61.90% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.5930 | 59.30% |
| PPAR gamma | + | 0.5812 | 58.12% |
| Honey bee toxicity | - | 0.7064 | 70.64% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 | 97.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.34% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.73% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.58% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.68% | 95.58% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.65% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.54% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.25% | 83.57% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.97% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.86% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.05% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.01% | 89.62% |
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 | 11385299 |
| LOTUS | LTS0112958 |
| wikiData | Q105152078 |