[4,5-dihydroxy-2-[[1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-3-yl] acetate
| Internal ID | 0617b129-1ae8-49b3-99ec-63504be63a6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | [4,5-dihydroxy-2-[[1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-3-yl] acetate |
| SMILES (Canonical) | CC1CCC2C(CC(C3=C(C(=C(C1=C23)O)OC4C(C(C(CO4)O)O)OC(=O)C)C)C=C(C)C)C |
| SMILES (Isomeric) | CC1CCC2C(CC(C3=C(C(=C(C1=C23)O)OC4C(C(C(CO4)O)O)OC(=O)C)C)C=C(C)C)C |
| InChI | InChI=1S/C27H38O7/c1-12(2)9-17-10-14(4)18-8-7-13(3)20-22(18)21(17)15(5)25(24(20)31)34-27-26(33-16(6)28)23(30)19(29)11-32-27/h9,13-14,17-19,23,26-27,29-31H,7-8,10-11H2,1-6H3 |
| InChI Key | QFLGZTQAQOYMJR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [4,5-dihydroxy-2-[[1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/03d28180-85fe-11ee-bdb3-f561fc1a2d1d.jpg "2D Structure of [4,5-dihydroxy-2-[[1-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-2-yl]oxy]oxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9656 | 96.56% |
| Caco-2 | - | 0.6674 | 66.74% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8584 | 85.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7935 | 79.35% |
| OATP1B3 inhibitior | + | 0.8863 | 88.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | + | 0.6703 | 67.03% |
| P-glycoprotein inhibitior | - | 0.5325 | 53.25% |
| P-glycoprotein substrate | - | 0.5136 | 51.36% |
| CYP3A4 substrate | + | 0.6841 | 68.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.6908 | 69.08% |
| CYP2C9 inhibition | - | 0.7430 | 74.30% |
| CYP2C19 inhibition | + | 0.6252 | 62.52% |
| CYP2D6 inhibition | - | 0.7468 | 74.68% |
| CYP1A2 inhibition | + | 0.9252 | 92.52% |
| CYP2C8 inhibition | + | 0.5428 | 54.28% |
| CYP inhibitory promiscuity | - | 0.8943 | 89.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9207 | 92.07% |
| Skin irritation | - | 0.7408 | 74.08% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7602 | 76.02% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8101 | 81.01% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9385 | 93.85% |
| Acute Oral Toxicity (c) | III | 0.4320 | 43.20% |
| Estrogen receptor binding | + | 0.7557 | 75.57% |
| Androgen receptor binding | + | 0.6591 | 65.91% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6229 | 62.29% |
| Aromatase binding | - | 0.4866 | 48.66% |
| PPAR gamma | + | 0.6021 | 60.21% |
| Honey bee toxicity | - | 0.6718 | 67.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 96.20% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.69% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.28% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.93% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.53% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.62% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.05% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.57% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.85% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.46% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.75% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.41% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.61% | 100.00% |
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 | 21029328 |
| LOTUS | LTS0141871 |
| wikiData | Q105219632 |