[5-acetyloxy-4-hydroxy-6-[[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 | 3bfe986c-feac-4249-bd06-d898313fc2e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | [5-acetyloxy-4-hydroxy-6-[[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)OC(=O)C)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)OC(=O)C)O)OC(=O)C)C)C=C(C)C)C |
| InChI | InChI=1S/C29H40O8/c1-13(2)10-19-11-15(4)20-9-8-14(3)22-24(20)23(19)16(5)27(26(22)33)37-29-28(36-18(7)31)25(32)21(12-34-29)35-17(6)30/h10,14-15,19-21,25,28-29,32-33H,8-9,11-12H2,1-7H3 |
| InChI Key | OSDLXYTTXSGUFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O8 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [5-acetyloxy-4-hydroxy-6-[[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/2023/11/566632f0-83bf-11ee-abe7-e3ccbf8d73a4.jpg "2D Structure of [5-acetyloxy-4-hydroxy-6-[[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 | - | 0.7406 | 74.06% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8694 | 86.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8023 | 80.23% |
| OATP1B3 inhibitior | + | 0.8052 | 80.52% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6053 | 60.53% |
| P-glycoprotein inhibitior | + | 0.6425 | 64.25% |
| P-glycoprotein substrate | - | 0.5305 | 53.05% |
| CYP3A4 substrate | + | 0.6861 | 68.61% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.6972 | 69.72% |
| CYP2C9 inhibition | - | 0.5925 | 59.25% |
| CYP2C19 inhibition | + | 0.6798 | 67.98% |
| CYP2D6 inhibition | - | 0.7876 | 78.76% |
| CYP1A2 inhibition | + | 0.9496 | 94.96% |
| CYP2C8 inhibition | + | 0.5402 | 54.02% |
| CYP inhibitory promiscuity | - | 0.7817 | 78.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7224 | 72.24% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | - | 0.7718 | 77.18% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7286 | 72.86% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5300 | 53.00% |
| skin sensitisation | - | 0.8314 | 83.14% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9116 | 91.16% |
| Acute Oral Toxicity (c) | III | 0.4336 | 43.36% |
| Estrogen receptor binding | + | 0.7425 | 74.25% |
| Androgen receptor binding | + | 0.6855 | 68.55% |
| Thyroid receptor binding | - | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | + | 0.6832 | 68.32% |
| Aromatase binding | + | 0.5373 | 53.73% |
| PPAR gamma | + | 0.6188 | 61.88% |
| Honey bee toxicity | - | 0.6517 | 65.17% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5555 | 55.55% |
| 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 | 95.97% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.87% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.21% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.14% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.59% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.29% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.39% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.73% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.61% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.48% | 97.21% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.20% | 95.58% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.26% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.35% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.04% | 91.19% |
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 | 72813169 |
| LOTUS | LTS0088420 |
| wikiData | Q105198797 |