Halichoblelide D
| Internal ID | 0462e194-1e92-4d7b-a033-e9f837b08f85 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2-hydroxy-4-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H80O15/c1-13-35-32(9)63-48(56,24-38(35)58-12)30(7)43(53)28(5)46-26(3)19-15-17-22-41(52)62-47(27(4)20-16-18-21-40(51)61-46)29(6)44(54)31(8)49(57)25-39(36(14-2)33(10)64-49)60-42-23-37(50)45(55)34(11)59-42/h15-22,26-39,42-47,50,53-57H,13-14,23-25H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,42-,43+,44+,45+,46-,47-,48+,49+/m0/s1 |
| InChI Key | NISLNXPIHWENKA-PSGMEJAASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H80O15 |
| Molecular Weight | 909.10 g/mol |
| Exact Mass | 908.54972184 g/mol |
| Topological Polar Surface Area (TPSA) | 220.00 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5941 | 59.41% |
| Caco-2 | - | 0.8652 | 86.52% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6988 | 69.88% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8646 | 86.46% |
| OATP1B3 inhibitior | + | 0.8471 | 84.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | + | 0.7333 | 73.33% |
| P-glycoprotein substrate | + | 0.7329 | 73.29% |
| CYP3A4 substrate | + | 0.6928 | 69.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.7257 | 72.57% |
| CYP2C9 inhibition | - | 0.9276 | 92.76% |
| CYP2C19 inhibition | - | 0.8889 | 88.89% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.9571 | 95.71% |
| CYP2C8 inhibition | - | 0.6475 | 64.75% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6964 | 69.64% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.7247 | 72.47% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8107 | 81.07% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8371 | 83.71% |
| Acute Oral Toxicity (c) | III | 0.4898 | 48.98% |
| Estrogen receptor binding | + | 0.7972 | 79.72% |
| Androgen receptor binding | + | 0.6497 | 64.97% |
| Thyroid receptor binding | + | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | + | 0.7340 | 73.40% |
| Aromatase binding | + | 0.5902 | 59.02% |
| PPAR gamma | + | 0.7825 | 78.25% |
| Honey bee toxicity | - | 0.6142 | 61.42% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9280 | 92.80% |
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 | 98.40% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.35% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.65% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.33% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.97% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.07% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.25% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.59% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.68% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.66% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.48% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.14% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.75% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.16% | 92.62% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.40% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.15% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.06% | 100.00% |
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 | 132545767 |
| LOTUS | LTS0006063 |
| wikiData | Q105179984 |