Teraspiridole A_130090
| Internal ID | 76e20f53-5ad4-40ca-a495-8703514aec70 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (2',3b,6,6,10a,12a-hexamethyl-1',8-dioxospiro[3,3a,4,5,5a,10b,11,12-octahydro-[1]benzofuro[5,4-g][2]benzoxepine-2,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-4-yl) acetate |
| SMILES (Canonical) | CC1C(=O)N2C(N1)C3(CC4C(O3)(CCC5C4(C(CC6C5(C=CC(=O)OC6(C)C)C)OC(=O)C)C)C)C7=CC=CC=C72 |
| SMILES (Isomeric) | CC1C(=O)N2C(N1)C3(CC4C(O3)(CCC5C4(C(CC6C5(C=CC(=O)OC6(C)C)C)OC(=O)C)C)C)C7=CC=CC=C72 |
| InChI | InChI=1S/C33H42N2O6/c1-18-27(38)35-21-11-9-8-10-20(21)33(28(35)34-18)17-24-31(6,41-33)15-12-22-30(5)14-13-26(37)40-29(3,4)23(30)16-25(32(22,24)7)39-19(2)36/h8-11,13-14,18,22-25,28,34H,12,15-17H2,1-7H3 |
| InChI Key | VMDRKPOWEASMAD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42N2O6 |
| Molecular Weight | 562.70 g/mol |
| Exact Mass | 562.30428706 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:180993 |
| (2',3b,6,6,10a,12a-hexamethyl-1',8-dioxospiro[3,3a,4,5,5a,10b,11,12-octahydro-[1]benzouro[5,4-g][2]benzoxepine-2,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-4-yl) acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9848 | 98.48% |
| Caco-2 | - | 0.7395 | 73.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4215 | 42.15% |
| OATP2B1 inhibitior | - | 0.7145 | 71.45% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.9131 | 91.31% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9868 | 98.68% |
| P-glycoprotein inhibitior | + | 0.8510 | 85.10% |
| P-glycoprotein substrate | + | 0.6189 | 61.89% |
| CYP3A4 substrate | + | 0.7270 | 72.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8800 | 88.00% |
| CYP3A4 inhibition | - | 0.7014 | 70.14% |
| CYP2C9 inhibition | - | 0.6731 | 67.31% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8597 | 85.97% |
| CYP1A2 inhibition | - | 0.7412 | 74.12% |
| CYP2C8 inhibition | + | 0.6889 | 68.89% |
| CYP inhibitory promiscuity | - | 0.5923 | 59.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | - | 0.7829 | 78.29% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8162 | 81.62% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6176 | 61.76% |
| skin sensitisation | - | 0.8568 | 85.68% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5889 | 58.89% |
| Acute Oral Toxicity (c) | III | 0.6568 | 65.68% |
| Estrogen receptor binding | + | 0.8161 | 81.61% |
| Androgen receptor binding | + | 0.7215 | 72.15% |
| Thyroid receptor binding | + | 0.7052 | 70.52% |
| Glucocorticoid receptor binding | + | 0.8467 | 84.67% |
| Aromatase binding | + | 0.7521 | 75.21% |
| PPAR gamma | + | 0.7071 | 70.71% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 97.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.13% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.96% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.80% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.78% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.87% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.66% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.14% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.33% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.44% | 94.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.79% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.44% | 93.04% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.11% | 94.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.84% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 83.36% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.23% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.31% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.09% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.73% | 85.14% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.57% | 88.42% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.11% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 133052584 |
| LOTUS | LTS0119095 |
| wikiData | Q104199587 |