2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaenyl]naphthalene-1,4-dione
| Internal ID | 0a20456d-7026-499d-8bc8-ca721ad14391 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaenyl]naphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H74O2/c1-11-38(2)20-14-21-39(3)22-15-23-40(4)24-16-25-41(5)26-17-27-42(6)28-18-29-43(7)34-35-44(8)30-19-31-45(9)36-37-47-46(10)50(52)48-32-12-13-33-49(48)51(47)53/h12-13,20,22,24,26,28,32-34,36,44H,11,14-19,21,23,25,27,29-31,35,37H2,1-10H3/b38-20+,39-22-,40-24+,41-26+,42-28+,43-34+,45-36+/t44-/m1/s1 |
| InChI Key | ZMBMPXGRNFGSOP-XWGCIBODSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H74O2 |
| Molecular Weight | 719.10 g/mol |
| Exact Mass | 718.56888160 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 17.20 |
| Atomic LogP (AlogP) | 15.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of 2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaenyl]naphthalene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fe943620-83f2-11ee-b1ec-b57bb8cce826.jpg "2D Structure of 2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E)-3,7,10,14,18,22,26,30-octamethyldotriaconta-2,9,13,17,21,25,29-heptaenyl]naphthalene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8072 | 80.72% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6578 | 65.78% |
| OATP2B1 inhibitior | - | 0.5678 | 56.78% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9641 | 96.41% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9921 | 99.21% |
| P-glycoprotein inhibitior | + | 0.8233 | 82.33% |
| P-glycoprotein substrate | - | 0.6786 | 67.86% |
| CYP3A4 substrate | + | 0.5707 | 57.07% |
| CYP2C9 substrate | - | 0.7707 | 77.07% |
| CYP2D6 substrate | - | 0.8031 | 80.31% |
| CYP3A4 inhibition | - | 0.7965 | 79.65% |
| CYP2C9 inhibition | + | 0.7659 | 76.59% |
| CYP2C19 inhibition | + | 0.8421 | 84.21% |
| CYP2D6 inhibition | - | 0.8787 | 87.87% |
| CYP1A2 inhibition | + | 0.8767 | 87.67% |
| CYP2C8 inhibition | - | 0.7911 | 79.11% |
| CYP inhibitory promiscuity | + | 0.8051 | 80.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5731 | 57.31% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9093 | 90.93% |
| Skin irritation | - | 0.6838 | 68.38% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8551 | 85.51% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | + | 0.6245 | 62.45% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6947 | 69.47% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6310 | 63.10% |
| Acute Oral Toxicity (c) | IV | 0.5605 | 56.05% |
| Estrogen receptor binding | + | 0.8163 | 81.63% |
| Androgen receptor binding | + | 0.5790 | 57.90% |
| Thyroid receptor binding | - | 0.5578 | 55.78% |
| Glucocorticoid receptor binding | + | 0.7232 | 72.32% |
| Aromatase binding | - | 0.5493 | 54.93% |
| PPAR gamma | + | 0.6469 | 64.69% |
| Honey bee toxicity | - | 0.8856 | 88.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.35% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.25% | 91.49% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.46% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.17% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.71% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.14% | 85.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.47% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.50% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.39% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.92% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.47% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.73% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.01% | 97.21% |
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 | 163188613 |
| LOTUS | LTS0183760 |
| wikiData | Q105379327 |