Cochliodone C
| Internal ID | f3ecd9b6-eb93-4013-a119-2d75eb505a60 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(3S,4R,6'S,7R)-7-acetyloxy-5-[(3S,4R,6'R,7R)-4,7-diacetyloxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-5-yl]-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-4-yl] acetate |
| SMILES (Canonical) | CC1CCCC2(O1)C(C3=C(C(=O)C(C(=O)C3=CO2)(C)OC(=O)C)C4=C5C(C6(CCCC(O6)C)OC=C5C(=O)C(C4=O)(C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1CCC[C@@]2(O1)[C@@H](C3=C(C(=O)[C@@](C(=O)C3=CO2)(C)OC(=O)C)C4=C5[C@H]([C@]6(CCC[C@@H](O6)C)OC=C5C(=O)[C@](C4=O)(C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C38H42O16/c1-17-11-9-13-37(51-17)33(49-19(3)39)25-23(15-47-37)29(43)35(7,53-21(5)41)31(45)27(25)28-26-24(30(44)36(8,32(28)46)54-22(6)42)16-48-38(34(26)50-20(4)40)14-10-12-18(2)52-38/h15-18,33-34H,9-14H2,1-8H3/t17-,18+,33-,34-,35+,36+,37-,38-/m1/s1 |
| InChI Key | SEPFUJHYWBHGFP-IJDTUPAPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H42O16 |
| Molecular Weight | 754.70 g/mol |
| Exact Mass | 754.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7754 | 77.54% |
| OATP2B1 inhibitior | - | 0.7111 | 71.11% |
| OATP1B1 inhibitior | + | 0.8297 | 82.97% |
| OATP1B3 inhibitior | + | 0.8104 | 81.04% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9746 | 97.46% |
| P-glycoprotein inhibitior | + | 0.8516 | 85.16% |
| P-glycoprotein substrate | - | 0.6880 | 68.80% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.7282 | 72.82% |
| CYP2C9 inhibition | - | 0.9307 | 93.07% |
| CYP2C19 inhibition | - | 0.9349 | 93.49% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8098 | 80.98% |
| CYP2C8 inhibition | - | 0.5597 | 55.97% |
| CYP inhibitory promiscuity | - | 0.8796 | 87.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5400 | 54.00% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8979 | 89.79% |
| Skin irritation | - | 0.5382 | 53.82% |
| Skin corrosion | - | 0.8957 | 89.57% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6946 | 69.46% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8215 | 82.15% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6855 | 68.55% |
| Acute Oral Toxicity (c) | III | 0.4514 | 45.14% |
| Estrogen receptor binding | + | 0.8023 | 80.23% |
| Androgen receptor binding | + | 0.7469 | 74.69% |
| Thyroid receptor binding | + | 0.5730 | 57.30% |
| Glucocorticoid receptor binding | + | 0.7913 | 79.13% |
| Aromatase binding | + | 0.6695 | 66.95% |
| PPAR gamma | + | 0.7258 | 72.58% |
| Honey bee toxicity | - | 0.8230 | 82.30% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6050 | 60.50% |
| Fish aquatic toxicity | + | 0.9744 | 97.44% |
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 | 97.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.01% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.78% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.68% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.90% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.64% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.22% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.06% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.23% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.21% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.10% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25108110 |
| LOTUS | LTS0272402 |
| wikiData | Q77382454 |