Halichondrin C
| Internal ID | aca9b359-e779-4146-b879-a4adaa07018d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Disaccharides |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H86O20/c1-26-13-33-7-9-37-27(2)14-35(66-37)11-12-57-25-60(65)56(80-57)55-54(79-60)53(78-57)52-38(70-55)10-8-34(68-52)16-47(64)73-51-31(6)50-43(69-42(51)17-39(67-33)30(26)5)19-41-45(72-50)22-59(74-41)23-46-49(77-59)29(4)21-58(76-46)20-28(3)48-44(75-58)18-40(71-48)36(63)15-32(62)24-61/h26,28-29,31-46,48-56,61-63,65H,2,5,7-25H2,1,3-4,6H3/t26-,28+,29+,31+,32-,33+,34-,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46+,48+,49+,50+,51-,52+,53+,54+,55-,56-,57-,58-,59+,60-/m1/s1 |
| InChI Key | YRFGXHUJNOHXQO-BEMDRSKZSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C60H86O20 |
| Molecular Weight | 1127.30 g/mol |
| Exact Mass | 1126.57124513 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (-)-Halichondrin C |
| Halichondrin A, 13-deoxy- |
| 9482880YOP |
| 101383-38-4 |
| RefChem:145046 |
| Halichondrin C [MI] |
| SCHEMBL29737429 |
| UNII-9482880YOP |
| Q27271653 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6423 | 64.23% |
| Caco-2 | - | 0.8685 | 86.85% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7121 | 71.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8115 | 81.15% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9670 | 96.70% |
| P-glycoprotein inhibitior | + | 0.7479 | 74.79% |
| P-glycoprotein substrate | + | 0.8119 | 81.19% |
| CYP3A4 substrate | + | 0.7498 | 74.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.7793 | 77.93% |
| CYP2C9 inhibition | - | 0.8788 | 87.88% |
| CYP2C19 inhibition | - | 0.8717 | 87.17% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.8786 | 87.86% |
| CYP2C8 inhibition | + | 0.8012 | 80.12% |
| CYP inhibitory promiscuity | - | 0.9541 | 95.41% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5963 | 59.63% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9034 | 90.34% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7963 | 79.63% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6401 | 64.01% |
| skin sensitisation | - | 0.8822 | 88.22% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.8263 | 82.63% |
| Acute Oral Toxicity (c) | III | 0.5097 | 50.97% |
| Estrogen receptor binding | + | 0.8473 | 84.73% |
| Androgen receptor binding | + | 0.7505 | 75.05% |
| Thyroid receptor binding | + | 0.5366 | 53.66% |
| Glucocorticoid receptor binding | + | 0.7629 | 76.29% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.8049 | 80.49% |
| Honey bee toxicity | - | 0.6056 | 60.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9499 | 94.99% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.58% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.59% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.48% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.03% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.10% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.98% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.76% | 91.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.01% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.70% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.96% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.13% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.99% | 100.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.90% | 98.05% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.61% | 91.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.54% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.29% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.17% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.87% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.83% | 97.79% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.03% | 89.34% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.53% | 95.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.24% | 95.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.62% | 96.37% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.09% | 95.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 57333215 |
| LOTUS | LTS0000191 |
| wikiData | Q27271653 |