21,25,26-Trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-17,22-dioxapentacyclo[16.10.1.01,21.015,19.023,28]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione
| Internal ID | bdcd0da5-fbc4-4836-b6e2-ede3e82f8a76 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 21,25,26-trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-17,22-dioxapentacyclo[16.10.1.01,21.015,19.023,28]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H70O7/c1-33(2)16-11-17-34(3)18-12-19-35(4)20-13-23-37(6)26-28-40-45-43(32-42(53)46(40)54)58-52(57)48(55)44-41-29-27-38(7)24-14-21-36(5)22-15-25-39(8)30-31-51(45,52)49(56)47(44)59-50(41,9)10/h16,18,20,22,24,26,30,32,41,53-54,57H,11-15,17,19,21,23,25,27-29,31H2,1-10H3 |
| InChI Key | AEBYYCGUHSOWGE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H70O7 |
| Molecular Weight | 807.10 g/mol |
| Exact Mass | 806.51215457 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 11.80 |
| Atomic LogP (AlogP) | 12.52 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 21,25,26-Trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-17,22-dioxapentacyclo[16.10.1.01,21.015,19.023,28]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione](https://plantaedb.com/storage/docs/compounds/2023/11/94a44680-8799-11ee-9e94-5ff3834d6609.jpg "2D Structure of 21,25,26-Trihydroxy-4,8,12,16,16-pentamethyl-27-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-17,22-dioxapentacyclo[16.10.1.01,21.015,19.023,28]nonacosa-3,7,11,18,23(28),24,26-heptaene-20,29-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | - | 0.8345 | 83.45% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8456 | 84.56% |
| OATP2B1 inhibitior | - | 0.5735 | 57.35% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | - | 0.3869 | 38.69% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9950 | 99.50% |
| P-glycoprotein inhibitior | + | 0.7902 | 79.02% |
| P-glycoprotein substrate | - | 0.5206 | 52.06% |
| CYP3A4 substrate | + | 0.6956 | 69.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | - | 0.5242 | 52.42% |
| CYP2C9 inhibition | + | 0.5839 | 58.39% |
| CYP2C19 inhibition | - | 0.5606 | 56.06% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | + | 0.6290 | 62.90% |
| CYP2C8 inhibition | + | 0.6872 | 68.72% |
| CYP inhibitory promiscuity | - | 0.6794 | 67.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4355 | 43.55% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9032 | 90.32% |
| Skin irritation | - | 0.5878 | 58.78% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4263 | 42.63% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7877 | 78.77% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6231 | 62.31% |
| Acute Oral Toxicity (c) | I | 0.3521 | 35.21% |
| Estrogen receptor binding | + | 0.8458 | 84.58% |
| Androgen receptor binding | + | 0.7795 | 77.95% |
| Thyroid receptor binding | + | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.7655 | 76.55% |
| Aromatase binding | + | 0.6272 | 62.72% |
| PPAR gamma | + | 0.7527 | 75.27% |
| Honey bee toxicity | - | 0.7894 | 78.94% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 99.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.89% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.62% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.03% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.14% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.93% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.69% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.19% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.95% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.39% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.95% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.90% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.39% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.75% | 99.15% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.59% | 92.08% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.05% | 85.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.80% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
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 | 74317739 |
| LOTUS | LTS0158344 |
| wikiData | Q104909954 |