19-O-deMe-scytophycin C
| Internal ID | a303e8c6-d68c-4d45-9939-88ddc86edad4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9S,12E,14E,17S,19R)-7,17-dihydroxy-3,5-dimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide |
| SMILES (Canonical) | CC1C(CC(C(C(CC2CC=CC(O2)CC(CC=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)C)OC)O |
| 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/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)C)OC)O |
| InChI | InChI=1S/C44H73NO11/c1-27-15-18-34(47)23-35-13-12-14-36(55-35)24-39(52-9)32(6)40(53-10)25-38(49)31(5)44(56-41(50)20-16-27)33(7)42(51)28(2)17-19-37(48)30(4)43(54-11)29(3)21-22-45(8)26-46/h12-13,15-16,20-22,26,28-36,38-40,42-44,47,49,51H,14,17-19,23-25H2,1-11H3/b20-16+,22-21+,27-15+/t28-,29+,30-,31-,32+,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-/m0/s1 |
| InChI Key | MVOGRRKBWLHPTF-FUNNEDHOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C44H73NO11 |
| Molecular Weight | 792.00 g/mol |
| Exact Mass | 791.51836214 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7078 | 70.78% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6815 | 68.15% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.8125 | 81.25% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.9520 | 95.20% |
| P-glycoprotein inhibitior | + | 0.7582 | 75.82% |
| P-glycoprotein substrate | + | 0.7626 | 76.26% |
| CYP3A4 substrate | + | 0.7271 | 72.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.6098 | 60.98% |
| CYP2C9 inhibition | - | 0.8266 | 82.66% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.7690 | 76.90% |
| CYP2C8 inhibition | + | 0.6541 | 65.41% |
| CYP inhibitory promiscuity | - | 0.9274 | 92.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5846 | 58.46% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9123 | 91.23% |
| Skin irritation | - | 0.7317 | 73.17% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7241 | 72.41% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8719 | 87.19% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7853 | 78.53% |
| Acute Oral Toxicity (c) | III | 0.5381 | 53.81% |
| Estrogen receptor binding | + | 0.7491 | 74.91% |
| Androgen receptor binding | + | 0.6489 | 64.89% |
| Thyroid receptor binding | + | 0.5423 | 54.23% |
| Glucocorticoid receptor binding | + | 0.7202 | 72.02% |
| Aromatase binding | - | 0.5151 | 51.51% |
| PPAR gamma | + | 0.7278 | 72.78% |
| Honey bee toxicity | - | 0.6830 | 68.30% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7603 | 76.03% |
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 | 97.21% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.40% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.51% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.54% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.78% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.65% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.52% | 95.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.07% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.79% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.37% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.97% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.52% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.62% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.18% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.11% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.00% | 93.56% |
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 | 23428136 |
| LOTUS | LTS0157976 |
| wikiData | Q104203025 |