Terretonin N
| Internal ID | 35843bd0-5cea-4996-9c7d-fbc41d505fab |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | [(2S,4aR,4bS,6S,6aS,8S,10aR,10bS,11S,12aS)-6,11-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4-dioxo-5,6,6a,8,9,10,10b,11-octahydro-4aH-naphtho[1,2-h]isochromen-8-yl] acetate |
| SMILES (Canonical) | CC1C(=O)C2(C(C(=O)O1)C3(CC(C4C(C(CCC4(C3C(C2=C)O)C)OC(=O)C)(C)C)O)C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)[C@]2([C@H](C(=O)O1)[C@]3(C[C@@H]([C@H]4[C@]([C@@H]3[C@@H](C2=C)O)(CC[C@@H](C4(C)C)OC(=O)C)C)O)C)C |
| InChI | InChI=1S/C26H38O7/c1-12-17(29)19-24(6)10-9-16(33-14(3)27)23(4,5)18(24)15(28)11-25(19,7)20-22(31)32-13(2)21(30)26(12,20)8/h13,15-20,28-29H,1,9-11H2,2-8H3/t13-,15-,16-,17+,18+,19-,20+,24+,25-,26+/m0/s1 |
| InChI Key | ZCWNEJRDYFTTHU-VMAHOWHHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H38O7 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.82 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| [(2S,4aR,4bS,6S,6aS,8S,10aR,10bS,11S,12aS)-6,11-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4-dioxo-5,6,6a,8,9,10,10b,11-octahydro-4aH-naphtho[1,2-h]isochromen-8-yl] acetate |
| ((2S,4aR,4bS,6S,6aS,8S,10aR,10bS,11S,12aS)-6,11-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4-dioxo-5,6,6a,8,9,10,10b,11-octahydro-4aH-naphtho(1,2-h)isochromen-8-yl) acetate |
| (1S,2R,5S,7S,9S,10S,11R,14S,16S,17S)-9,17-Dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6-dioxo-4-oxatetracyclo(8.8.0.0,.0,)octadecan-14-yl acetic acid |
| (1S,2R,5S,7S,9S,10S,11R,14S,16S,17S)-9,17-Dihydroxy-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6-dioxo-4-oxatetracyclo[8.8.0.0,.0,]octadecan-14-yl acetic acid |
| RefChem:188115 |
| CHEBI:216199 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9474 | 94.74% |
| Caco-2 | - | 0.6522 | 65.22% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7492 | 74.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8091 | 80.91% |
| OATP1B3 inhibitior | + | 0.9027 | 90.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6531 | 65.31% |
| P-glycoprotein inhibitior | + | 0.6041 | 60.41% |
| P-glycoprotein substrate | - | 0.6166 | 61.66% |
| CYP3A4 substrate | + | 0.6994 | 69.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.5890 | 58.90% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.8661 | 86.61% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.7729 | 77.29% |
| CYP2C8 inhibition | - | 0.7215 | 72.15% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6829 | 68.29% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9183 | 91.83% |
| Skin irritation | + | 0.5380 | 53.80% |
| Skin corrosion | - | 0.9128 | 91.28% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4906 | 49.06% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6092 | 60.92% |
| skin sensitisation | - | 0.6645 | 66.45% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6885 | 68.85% |
| Acute Oral Toxicity (c) | III | 0.7154 | 71.54% |
| Estrogen receptor binding | + | 0.7620 | 76.20% |
| Androgen receptor binding | + | 0.7009 | 70.09% |
| Thyroid receptor binding | + | 0.6088 | 60.88% |
| Glucocorticoid receptor binding | + | 0.7475 | 74.75% |
| Aromatase binding | + | 0.7390 | 73.90% |
| PPAR gamma | + | 0.5441 | 54.41% |
| Honey bee toxicity | - | 0.7012 | 70.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9824 | 98.24% |
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 | 94.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.00% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.39% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.90% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.38% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.06% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.62% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.16% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.32% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.67% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.23% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684108 |
| LOTUS | LTS0261961 |
| wikiData | Q105371758 |