6-hydroxy-7-O-methylscytophycin E
| Internal ID | a767f489-1a6d-4166-8821-467fedcc345f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12Z,14Z,16S,17R,19R)-16-hydroxy-4-(hydroxymethyl)-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide |
| SMILES (Canonical) | CC1C(CC(C(C(CC2CC=CC(O2)CC(C(C=C(C=CC(=O)OC1C(C)C(C(C)CCC(=O)C(C)C(C(C)C=CN(C)C=O)OC)O)C)O)OC)OC)CO)OC)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H](C[C@@H]([C@H]([C@H](C[C@@H]2CC=C[C@H](O2)C[C@H]([C@H](/C=C(\C=C/C(=O)O[C@@H]1[C@@H](C)[C@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H]([C@H](C)/C=C/N(C)C=O)OC)O)/C)O)OC)OC)CO)OC)OC |
| InChI | InChI=1S/C46H77NO13/c1-28-16-19-43(52)60-46(33(6)44(53)29(2)17-18-37(50)31(4)45(58-12)30(3)20-21-47(7)27-49)32(5)39(54-8)25-41(56-10)36(26-48)40(55-9)23-34-14-13-15-35(59-34)24-42(57-11)38(51)22-28/h13,15-16,19-22,27,29-36,38-42,44-46,48,51,53H,14,17-18,23-26H2,1-12H3/b19-16-,21-20+,28-22-/t29-,30+,31-,32-,33-,34-,35-,36-,38-,39+,40-,41-,42+,44-,45+,46-/m0/s1 |
| InChI Key | HKSURPHWRMGDOZ-FFKKCEFDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H77NO13 |
| Molecular Weight | 852.10 g/mol |
| Exact Mass | 851.53949151 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5484 | 54.84% |
| Caco-2 | - | 0.8624 | 86.24% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7750 | 77.50% |
| OATP2B1 inhibitior | - | 0.7213 | 72.13% |
| OATP1B1 inhibitior | + | 0.7945 | 79.45% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9653 | 96.53% |
| P-glycoprotein inhibitior | + | 0.7617 | 76.17% |
| P-glycoprotein substrate | + | 0.7840 | 78.40% |
| CYP3A4 substrate | + | 0.7277 | 72.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.6091 | 60.91% |
| CYP2C9 inhibition | - | 0.8380 | 83.80% |
| CYP2C19 inhibition | - | 0.8460 | 84.60% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.7501 | 75.01% |
| CYP2C8 inhibition | + | 0.6635 | 66.35% |
| CYP inhibitory promiscuity | - | 0.9398 | 93.98% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5877 | 58.77% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.7522 | 75.22% |
| Skin corrosion | - | 0.9384 | 93.84% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8326 | 83.26% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5269 | 52.69% |
| skin sensitisation | - | 0.8846 | 88.46% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5746 | 57.46% |
| Acute Oral Toxicity (c) | III | 0.6014 | 60.14% |
| Estrogen receptor binding | + | 0.7447 | 74.47% |
| Androgen receptor binding | + | 0.6670 | 66.70% |
| Thyroid receptor binding | + | 0.5667 | 56.67% |
| Glucocorticoid receptor binding | + | 0.7405 | 74.05% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7589 | 75.89% |
| Honey bee toxicity | - | 0.6648 | 66.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8123 | 81.23% |
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 | 97.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.64% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.83% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.46% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.64% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.52% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.70% | 91.07% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.92% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.59% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.12% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.25% | 90.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.19% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.72% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
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 | 101616638 |
| LOTUS | LTS0038063 |
| wikiData | Q104397191 |