Halichoblelide C
| Internal ID | 6047e905-5640-41b3-b7b9-6d7ad325a46c |
| 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-2-methoxy-5,6-dimethyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3R,4S)-4-[(2R,4R,5R,6R)-5-ethyl-2,4-dimethoxy-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/C50H82O15/c1-15-37-35(10)65-50(59-14,26-40(37)57-12)33(8)45(55)31(6)48-28(3)21-17-19-22-41(52)62-47(27(2)20-16-18-23-42(53)63-48)30(5)44(54)32(7)49(58-13)25-39(29(4)34(9)64-49)61-43-24-38(51)46(56)36(11)60-43/h16-23,27-40,43-48,51,54-56H,15,24-26H2,1-14H3/b20-16+,21-17+,22-19+,23-18+/t27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40+,43-,44+,45+,46+,47-,48-,49+,50+/m0/s1 |
| InChI Key | UNLNSORGTCIDCT-FXOGJKAJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H82O15 |
| Molecular Weight | 923.20 g/mol |
| Exact Mass | 922.56537190 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6424 | 64.24% |
| Caco-2 | - | 0.8621 | 86.21% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7656 | 76.56% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | + | 0.8049 | 80.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8848 | 88.48% |
| P-glycoprotein inhibitior | + | 0.7370 | 73.70% |
| P-glycoprotein substrate | + | 0.7498 | 74.98% |
| CYP3A4 substrate | + | 0.6990 | 69.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8989 | 89.89% |
| CYP3A4 inhibition | - | 0.7598 | 75.98% |
| CYP2C9 inhibition | - | 0.9309 | 93.09% |
| CYP2C19 inhibition | - | 0.8841 | 88.41% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.9488 | 94.88% |
| CYP2C8 inhibition | - | 0.5714 | 57.14% |
| CYP inhibitory promiscuity | - | 0.9778 | 97.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9047 | 90.47% |
| Skin irritation | - | 0.7251 | 72.51% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8046 | 80.46% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8042 | 80.42% |
| Acute Oral Toxicity (c) | III | 0.4688 | 46.88% |
| Estrogen receptor binding | + | 0.7864 | 78.64% |
| Androgen receptor binding | + | 0.6661 | 66.61% |
| Thyroid receptor binding | + | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | + | 0.7502 | 75.02% |
| Aromatase binding | + | 0.5900 | 59.00% |
| PPAR gamma | + | 0.7790 | 77.90% |
| Honey bee toxicity | - | 0.5777 | 57.77% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9414 | 94.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.35% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.53% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.34% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.10% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.83% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.97% | 97.14% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.48% | 96.61% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.33% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.87% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.11% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.49% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.45% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.38% | 97.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.04% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.71% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.05% | 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 | 60144915 |
| LOTUS | LTS0247318 |
| wikiData | Q105276043 |