Divergolide D
| Internal ID | 45e9997d-80e7-435b-a9c4-c149df4f4e3c |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (8R,9Z,11S,14Z,16S,23R)-8-ethyl-4,23-dihydroxy-11-[(1S)-1-hydroxy-3-methylbut-2-enyl]-3,14-dimethyl-13,17,21-trioxo-12-oxa-18-azatetracyclo[14.6.1.05,22.019,23]tricosa-1(22),2,4,9,14,19-hexaene-6-carbaldehyde |
| SMILES (Canonical) | CCC1CC(C2=C(C(=CC3=C2C(=O)C=C4C3(C(C=C(C(=O)OC(C=C1)C(C=C(C)C)O)C)C(=O)N4)O)C)O)C=O |
| SMILES (Isomeric) | CC[C@@H]/1CC(C2=C(C(=CC3=C2C(=O)C=C4[C@]3([C@H](/C=C(\C(=O)O[C@@H](/C=C1)[C@H](C=C(C)C)O)/C)C(=O)N4)O)C)O)C=O |
| InChI | InChI=1S/C31H35NO8/c1-6-18-7-8-24(22(34)9-15(2)3)40-30(38)17(5)11-21-29(37)32-25-13-23(35)27-20(31(21,25)39)10-16(4)28(36)26(27)19(12-18)14-33/h7-11,13-14,18-19,21-22,24,34,36,39H,6,12H2,1-5H3,(H,32,37)/b8-7-,17-11-/t18-,19?,21+,22-,24-,31-/m0/s1 |
| InChI Key | ASAGMZGWISYATO-LXXPWVPZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H35NO8 |
| Molecular Weight | 549.60 g/mol |
| Exact Mass | 549.23626707 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9558 | 95.58% |
| Caco-2 | - | 0.7899 | 78.99% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5596 | 55.96% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.7686 | 76.86% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9384 | 93.84% |
| P-glycoprotein inhibitior | + | 0.7393 | 73.93% |
| P-glycoprotein substrate | + | 0.7592 | 75.92% |
| CYP3A4 substrate | + | 0.6959 | 69.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8855 | 88.55% |
| CYP3A4 inhibition | - | 0.7117 | 71.17% |
| CYP2C9 inhibition | - | 0.6480 | 64.80% |
| CYP2C19 inhibition | - | 0.7268 | 72.68% |
| CYP2D6 inhibition | - | 0.8220 | 82.20% |
| CYP1A2 inhibition | - | 0.6263 | 62.63% |
| CYP2C8 inhibition | + | 0.7437 | 74.37% |
| CYP inhibitory promiscuity | + | 0.7562 | 75.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4754 | 47.54% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9387 | 93.87% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5225 | 52.25% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5415 | 54.15% |
| skin sensitisation | - | 0.8022 | 80.22% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8824 | 88.24% |
| Acute Oral Toxicity (c) | III | 0.5747 | 57.47% |
| Estrogen receptor binding | + | 0.7791 | 77.91% |
| Androgen receptor binding | + | 0.7487 | 74.87% |
| Thyroid receptor binding | + | 0.5734 | 57.34% |
| Glucocorticoid receptor binding | + | 0.8398 | 83.98% |
| Aromatase binding | + | 0.5704 | 57.04% |
| PPAR gamma | + | 0.7533 | 75.33% |
| Honey bee toxicity | - | 0.7121 | 71.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 99.37% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.34% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.96% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.43% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.88% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.06% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.81% | 86.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.23% | 82.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.81% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.16% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.11% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.24% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.70% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.80% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102590738 |
| LOTUS | LTS0258339 |
| wikiData | Q104917704 |