[4,5-dihydroxy-2-[[2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxan-3-yl] acetate
| Internal ID | a0a74cf8-3b83-49e1-9506-87b8e338d8e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [4,5-dihydroxy-2-[[2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O7/c1-12(2)10-18-11-14(4)19-9-8-13(3)20-22(19)21(18)15(5)23(30)26(20)35-28-27(34-17(7)29)25(32)24(31)16(6)33-28/h10,13-14,16,18-19,24-25,27-28,30-32H,8-9,11H2,1-7H3 |
| InChI Key | HFQFBJRODSDUQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [4,5-dihydroxy-2-[[2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/536053c0-83db-11ee-aa1e-3bc227b7be92.jpg "2D Structure of [4,5-dihydroxy-2-[[2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-6-methyloxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9687 | 96.87% |
| Caco-2 | - | 0.6863 | 68.63% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7378 | 73.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8112 | 81.12% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6988 | 69.88% |
| P-glycoprotein inhibitior | - | 0.4412 | 44.12% |
| P-glycoprotein substrate | - | 0.5526 | 55.26% |
| CYP3A4 substrate | + | 0.6657 | 66.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | - | 0.6327 | 63.27% |
| CYP2C19 inhibition | + | 0.6933 | 69.33% |
| CYP2D6 inhibition | - | 0.7966 | 79.66% |
| CYP1A2 inhibition | + | 0.8484 | 84.84% |
| CYP2C8 inhibition | + | 0.5064 | 50.64% |
| CYP inhibitory promiscuity | - | 0.6966 | 69.66% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7075 | 70.75% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9165 | 91.65% |
| Skin irritation | - | 0.7018 | 70.18% |
| Skin corrosion | - | 0.9457 | 94.57% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7889 | 78.89% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6822 | 68.22% |
| skin sensitisation | - | 0.7107 | 71.07% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9491 | 94.91% |
| Acute Oral Toxicity (c) | III | 0.4432 | 44.32% |
| Estrogen receptor binding | + | 0.7488 | 74.88% |
| Androgen receptor binding | + | 0.6810 | 68.10% |
| Thyroid receptor binding | + | 0.5259 | 52.59% |
| Glucocorticoid receptor binding | + | 0.5928 | 59.28% |
| Aromatase binding | + | 0.5235 | 52.35% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7513 | 75.13% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 96.06% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.82% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.61% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.34% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.72% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.31% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.29% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.39% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.46% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.62% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.29% | 98.95% |
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 | 14683116 |
| LOTUS | LTS0156588 |
| wikiData | Q105027464 |