28-Hydroxy-4,20-bis(3-hydroxy-2-methylhex-4-en-2-yl)-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,12,14(34),16,22,24,26,30(33)-undecaene-2,18-dione
| Internal ID | 981a19f8-8aa7-4c01-b764-32700bca115b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 28-hydroxy-4,20-bis(3-hydroxy-2-methylhex-4-en-2-yl)-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,12,14(34),16,22,24,26,30(33)-undecaene-2,18-dione |
| SMILES (Canonical) | CC=CC(C(C)(C)C1CC=CC=CC=CC=CC2=NC(=CO2)C(=O)OC(CC=CC=CC=CC(CC3=NC(=CO3)C(=O)O1)O)C(C)(C)C(C=CC)O)O |
| SMILES (Isomeric) | CC=CC(C(C)(C)C1CC=CC=CC=CC=CC2=NC(=CO2)C(=O)OC(CC=CC=CC=CC(CC3=NC(=CO3)C(=O)O1)O)C(C)(C)C(C=CC)O)O |
| InChI | InChI=1S/C42H52N2O9/c1-7-21-33(46)41(3,4)35-25-19-15-12-13-17-23-30(45)27-38-44-32(29-51-38)40(49)53-36(42(5,6)34(47)22-8-2)24-18-14-10-9-11-16-20-26-37-43-31(28-50-37)39(48)52-35/h7-23,26,28-30,33-36,45-47H,24-25,27H2,1-6H3 |
| InChI Key | YITGJNBXENDXFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H52N2O9 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.36728124 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 7.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 28-Hydroxy-4,20-bis(3-hydroxy-2-methylhex-4-en-2-yl)-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,12,14(34),16,22,24,26,30(33)-undecaene-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/97122480-828a-11ee-b606-c971c9e5f219.jpg "2D Structure of 28-Hydroxy-4,20-bis(3-hydroxy-2-methylhex-4-en-2-yl)-3,15,19,31-tetraoxa-33,34-diazatricyclo[28.2.1.114,17]tetratriaconta-1(32),6,8,10,12,14(34),16,22,24,26,30(33)-undecaene-2,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9383 | 93.83% |
| Caco-2 | - | 0.8535 | 85.35% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6040 | 60.40% |
| OATP2B1 inhibitior | + | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.8760 | 87.60% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9831 | 98.31% |
| P-glycoprotein inhibitior | + | 0.8058 | 80.58% |
| P-glycoprotein substrate | + | 0.5359 | 53.59% |
| CYP3A4 substrate | + | 0.6489 | 64.89% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.9785 | 97.85% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.9049 | 90.49% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.9021 | 90.21% |
| CYP2C8 inhibition | + | 0.4725 | 47.25% |
| CYP inhibitory promiscuity | - | 0.9662 | 96.62% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5154 | 51.54% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9233 | 92.33% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8748 | 87.48% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8280 | 82.80% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7574 | 75.74% |
| Acute Oral Toxicity (c) | III | 0.5092 | 50.92% |
| Estrogen receptor binding | + | 0.8200 | 82.00% |
| Androgen receptor binding | + | 0.6551 | 65.51% |
| Thyroid receptor binding | + | 0.6804 | 68.04% |
| Glucocorticoid receptor binding | + | 0.7436 | 74.36% |
| Aromatase binding | + | 0.5629 | 56.29% |
| PPAR gamma | + | 0.7569 | 75.69% |
| Honey bee toxicity | - | 0.7789 | 77.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4058 | 40.58% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.13% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.27% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.61% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.47% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.99% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.84% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.58% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.66% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.52% | 93.03% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.86% | 93.65% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.71% | 97.25% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 81.96% | 92.51% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.01% | 94.00% |
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 | 73999290 |
| LOTUS | LTS0266719 |
| wikiData | Q105133980 |