3-Ethyl-15,17,21-trihydroxy-4,6,16,20-tetramethyl-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraene-23,25-dione
| Internal ID | 9284d32d-c073-4b67-b6b3-739f8c517e0c |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | 3-ethyl-15,17,21-trihydroxy-4,6,16,20-tetramethyl-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraene-23,25-dione |
| SMILES (Canonical) | CCC1CC23C(=O)C(=C(C4(C(CC=CCC2(C=C1C)C)C=CC5C4CC(C(C5O)C)O)C)O)C(=O)O3 |
| SMILES (Isomeric) | CCC1CC23C(=O)C(=C(C4(C(CC=CCC2(C=C1C)C)C=CC5C4CC(C(C5O)C)O)C)O)C(=O)O3 |
| InChI | InChI=1S/C30H40O6/c1-6-18-15-30-26(34)23(27(35)36-30)25(33)29(5)19(9-7-8-12-28(30,4)14-16(18)2)10-11-20-21(29)13-22(31)17(3)24(20)32/h7-8,10-11,14,17-22,24,31-33H,6,9,12-13,15H2,1-5H3 |
| InChI Key | AUPHDHHHJBUJQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O6 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 3-Ethyl-15,17,21-trihydroxy-4,6,16,20-tetramethyl-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraene-23,25-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d4c1e6f0-860c-11ee-b874-9d70e76b00e3.jpg "2D Structure of 3-Ethyl-15,17,21-trihydroxy-4,6,16,20-tetramethyl-24-oxapentacyclo[20.2.1.01,6.011,20.014,19]pentacosa-4,8,12,21-tetraene-23,25-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | - | 0.6259 | 62.59% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5879 | 58.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8242 | 82.42% |
| OATP1B3 inhibitior | + | 0.9648 | 96.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8952 | 89.52% |
| P-glycoprotein inhibitior | + | 0.6545 | 65.45% |
| P-glycoprotein substrate | + | 0.6986 | 69.86% |
| CYP3A4 substrate | + | 0.7027 | 70.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8886 | 88.86% |
| CYP3A4 inhibition | + | 0.7124 | 71.24% |
| CYP2C9 inhibition | - | 0.9013 | 90.13% |
| CYP2C19 inhibition | - | 0.8741 | 87.41% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.8797 | 87.97% |
| CYP2C8 inhibition | + | 0.5870 | 58.70% |
| CYP inhibitory promiscuity | - | 0.7877 | 78.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.4747 | 47.47% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9536 | 95.36% |
| Skin irritation | + | 0.7120 | 71.20% |
| Skin corrosion | - | 0.9178 | 91.78% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4514 | 45.14% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6255 | 62.55% |
| Acute Oral Toxicity (c) | I | 0.3891 | 38.91% |
| Estrogen receptor binding | + | 0.6794 | 67.94% |
| Androgen receptor binding | + | 0.6741 | 67.41% |
| Thyroid receptor binding | - | 0.5439 | 54.39% |
| Glucocorticoid receptor binding | + | 0.7554 | 75.54% |
| Aromatase binding | + | 0.6427 | 64.27% |
| PPAR gamma | + | 0.6231 | 62.31% |
| Honey bee toxicity | - | 0.7538 | 75.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 98.90% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.12% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.54% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.95% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.65% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.57% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.19% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.15% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.34% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.87% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.47% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.98% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.73% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.13% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.07% | 96.95% |
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 | 72680934 |
| LOTUS | LTS0142199 |
| wikiData | Q103816444 |