Divergolide U
| Internal ID | 1cec3f0d-a54d-4fbf-ae0a-9ba3b287270d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (9R,10E,12S,13S,16Z,18R,25R)-9-ethyl-4,12,25-trihydroxy-3,16-dimethyl-13-(2-methylpropyl)-14-oxa-20-azatetracyclo[16.6.1.05,24.021,25]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H37NO8/c1-6-18-7-9-21(33)24(11-15(2)3)40-30(38)17(5)13-20-29(37)32-25-14-23(35)26-19(31(20,25)39)12-16(4)28(36)27(26)22(34)10-8-18/h7,9,12-15,18,20-21,24,33,36,39H,6,8,10-11H2,1-5H3,(H,32,37)/b9-7+,17-13-/t18-,20-,21-,24-,31-/m0/s1 |
| InChI Key | ZVOCJOZEMKTQEZ-ROHQPZTNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H37NO8 |
| Molecular Weight | 551.60 g/mol |
| Exact Mass | 551.25191714 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | - | 0.7975 | 79.75% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6912 | 69.12% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.7943 | 79.43% |
| OATP1B3 inhibitior | + | 0.8955 | 89.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8322 | 83.22% |
| BSEP inhibitior | + | 0.8231 | 82.31% |
| P-glycoprotein inhibitior | + | 0.7594 | 75.94% |
| P-glycoprotein substrate | + | 0.6720 | 67.20% |
| CYP3A4 substrate | + | 0.6833 | 68.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8881 | 88.81% |
| CYP3A4 inhibition | - | 0.5983 | 59.83% |
| CYP2C9 inhibition | - | 0.6898 | 68.98% |
| CYP2C19 inhibition | - | 0.6715 | 67.15% |
| CYP2D6 inhibition | - | 0.8911 | 89.11% |
| CYP1A2 inhibition | - | 0.6528 | 65.28% |
| CYP2C8 inhibition | + | 0.6649 | 66.49% |
| CYP inhibitory promiscuity | + | 0.6180 | 61.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4521 | 45.21% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | - | 0.7394 | 73.94% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5710 | 57.10% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8159 | 81.59% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8203 | 82.03% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | + | 0.7886 | 78.86% |
| Androgen receptor binding | + | 0.6707 | 67.07% |
| Thyroid receptor binding | - | 0.5075 | 50.75% |
| Glucocorticoid receptor binding | + | 0.8033 | 80.33% |
| Aromatase binding | + | 0.6589 | 65.89% |
| PPAR gamma | + | 0.7328 | 73.28% |
| Honey bee toxicity | - | 0.8005 | 80.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 | 98.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.85% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 93.66% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.95% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.24% | 93.40% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.99% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.83% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.78% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.39% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.26% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.26% | 90.93% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.56% | 93.99% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.20% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.46% | 96.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.93% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.80% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.36% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.36% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.60% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.52% | 93.18% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.62% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.53% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.42% | 97.25% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.74% | 96.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.79% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682914 |
| LOTUS | LTS0215907 |
| wikiData | Q105384473 |