Mycolactone D
| Internal ID | 8240895f-03a3-413f-8157-56157c1cc408 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(6S,7S,9Z,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-2,4,6,10-tetramethylhexadeca-2,4,6,8,10-pentaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H72O9/c1-28(14-12-15-29(2)25-40(49)41(50)27-38(11)47)20-31(4)24-36(9)45(52)54-42-16-13-17-44(51)53-43(19-18-30(3)21-34(42)7)35(8)23-32(5)22-33(6)39(48)26-37(10)46/h12,14-15,18,20,22,24-25,33-35,37-43,46-50H,13,16-17,19,21,23,26-27H2,1-11H3/b15-12+,28-14+,29-25+,30-18-,31-20+,32-22+,36-24+/t33-,34+,35+,37-,38+,39-,40+,41+,42+,43-/m1/s1 |
| InChI Key | CNJVEPSJSSNNEA-RXAFDALZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H72O9 |
| Molecular Weight | 757.00 g/mol |
| Exact Mass | 756.51763387 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.93 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8702 | 87.02% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6676 | 66.76% |
| OATP2B1 inhibitior | - | 0.5780 | 57.80% |
| OATP1B1 inhibitior | + | 0.8407 | 84.07% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9745 | 97.45% |
| P-glycoprotein inhibitior | + | 0.7602 | 76.02% |
| P-glycoprotein substrate | + | 0.6958 | 69.58% |
| CYP3A4 substrate | + | 0.7282 | 72.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8976 | 89.76% |
| CYP3A4 inhibition | + | 0.5093 | 50.93% |
| CYP2C9 inhibition | - | 0.8614 | 86.14% |
| CYP2C19 inhibition | - | 0.6059 | 60.59% |
| CYP2D6 inhibition | - | 0.9330 | 93.30% |
| CYP1A2 inhibition | - | 0.7778 | 77.78% |
| CYP2C8 inhibition | + | 0.6454 | 64.54% |
| CYP inhibitory promiscuity | - | 0.9707 | 97.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.7273 | 72.73% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9126 | 91.26% |
| Skin irritation | - | 0.6171 | 61.71% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.5454 | 54.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7340 | 73.40% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6128 | 61.28% |
| skin sensitisation | - | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6836 | 68.36% |
| Acute Oral Toxicity (c) | III | 0.4194 | 41.94% |
| Estrogen receptor binding | + | 0.8299 | 82.99% |
| Androgen receptor binding | + | 0.6142 | 61.42% |
| Thyroid receptor binding | + | 0.5916 | 59.16% |
| Glucocorticoid receptor binding | + | 0.7589 | 75.89% |
| Aromatase binding | + | 0.5623 | 56.23% |
| PPAR gamma | + | 0.7541 | 75.41% |
| Honey bee toxicity | - | 0.6960 | 69.60% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 99.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.30% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.65% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.84% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.36% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.87% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.35% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.43% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.40% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.77% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.52% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.16% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.94% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.84% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.59% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.14% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.03% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.98% | 93.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.87% | 94.66% |
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 | 139583865 |
| LOTUS | LTS0109327 |
| wikiData | Q75068516 |