[(2S,3S,4R,5S,6S)-5-acetyloxy-6-[[(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]-4-hydroxy-2-methyloxan-3-yl] acetate
| Internal ID | 89ed2e36-5bfb-49d0-8618-84f94694b544 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Amphilectane, neoamphilectane, cycloamphilectane, and adociane diterpenoids |
| IUPAC Name | [(2S,3S,4R,5S,6S)-5-acetyloxy-6-[[(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]-4-hydroxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O8/c1-13(2)11-20-12-15(4)21-10-9-14(3)22-24(21)23(20)16(5)27(25(22)33)38-30-29(37-19(8)32)26(34)28(17(6)35-30)36-18(7)31/h11,14-15,17,20-21,26,28-30,33-34H,9-10,12H2,1-8H3/t14-,15-,17-,20+,21+,26+,28+,29-,30-/m0/s1 |
| InChI Key | IRMXXWYNDFVXBC-IHYZPWOQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O8 |
| Molecular Weight | 530.60 g/mol |
| Exact Mass | 530.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.12 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4R,5S,6S)-5-acetyloxy-6-[[(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]-4-hydroxy-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/36e7edd0-810d-11ee-a506-63383f645024.jpg "2D Structure of [(2S,3S,4R,5S,6S)-5-acetyloxy-6-[[(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]-4-hydroxy-2-methyloxan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9540 | 95.40% |
| Caco-2 | - | 0.7177 | 71.77% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7962 | 79.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7865 | 78.65% |
| OATP1B3 inhibitior | + | 0.8583 | 85.83% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7281 | 72.81% |
| P-glycoprotein inhibitior | + | 0.6817 | 68.17% |
| P-glycoprotein substrate | - | 0.5811 | 58.11% |
| CYP3A4 substrate | + | 0.6749 | 67.49% |
| CYP2C9 substrate | - | 0.8035 | 80.35% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.7644 | 76.44% |
| CYP2C9 inhibition | + | 0.5304 | 53.04% |
| CYP2C19 inhibition | + | 0.7107 | 71.07% |
| CYP2D6 inhibition | - | 0.7714 | 77.14% |
| CYP1A2 inhibition | + | 0.9057 | 90.57% |
| CYP2C8 inhibition | + | 0.5362 | 53.62% |
| CYP inhibitory promiscuity | - | 0.6305 | 63.05% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7061 | 70.61% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9144 | 91.44% |
| Skin irritation | - | 0.6886 | 68.86% |
| Skin corrosion | - | 0.9419 | 94.19% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7521 | 75.21% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7629 | 76.29% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8431 | 84.31% |
| Acute Oral Toxicity (c) | III | 0.4204 | 42.04% |
| Estrogen receptor binding | + | 0.7701 | 77.01% |
| Androgen receptor binding | + | 0.6569 | 65.69% |
| Thyroid receptor binding | - | 0.4910 | 49.10% |
| Glucocorticoid receptor binding | + | 0.6758 | 67.58% |
| Aromatase binding | + | 0.5555 | 55.55% |
| PPAR gamma | + | 0.6100 | 61.00% |
| Honey bee toxicity | - | 0.7013 | 70.13% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| 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 | 95.93% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.60% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.81% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.63% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.18% | 95.58% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.82% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.62% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.27% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.95% | 97.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.17% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.02% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.67% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 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 | 11330015 |
| LOTUS | LTS0101409 |
| wikiData | Q105118968 |