Desacetylcolforsin
| Internal ID | e0ec5364-d082-4722-9880-a3ba007e8fe4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one |
| SMILES (Canonical) | CC1(CCC(C2(C1C(C(C3(C2(C(=O)CC(O3)(C)C=C)O)C)O)O)C)O)C |
| SMILES (Isomeric) | C[C@@]1(CC(=O)[C@@]2([C@]3([C@H](CCC(C3[C@@H]([C@@H]([C@]2(O1)C)O)O)(C)C)O)C)O)C=C |
| InChI | InChI=1S/C20H32O6/c1-7-17(4)10-12(22)20(25)18(5)11(21)8-9-16(2,3)14(18)13(23)15(24)19(20,6)26-17/h7,11,13-15,21,23-25H,1,8-10H2,2-6H3/t11-,13-,14?,15-,17-,18-,19+,20-/m0/s1 |
| InChI Key | WPDITXOBNLYZHH-GGLAWTCMSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H32O6 |
| Molecular Weight | 368.50 g/mol |
| Exact Mass | 368.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| DEACETYLFORSKOLIN |
| 64657-20-1 |
| (3R,4aR,5S,6S,10S,10aR,10bS)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one |
| CCG-214729 |
| SR-05000002623 |
| SR-05000002623-1 |
| BRD-A31087826-001-01-7 |
| (3R,4aR,5S,6S,10S,10aR,10bS)-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-1-one |
| (3R,4aS,5R,6R,6aR,10R,10aS,10bR)-3-ethenyl-5,6,10,10b-tetrahydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8957 | 89.57% |
| Caco-2 | - | 0.6450 | 64.50% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5534 | 55.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.7771 | 77.71% |
| P-glycoprotein inhibitior | - | 0.6584 | 65.84% |
| P-glycoprotein substrate | - | 0.9030 | 90.30% |
| CYP3A4 substrate | + | 0.6268 | 62.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | + | 0.6849 | 68.49% |
| CYP2C9 inhibition | - | 0.9043 | 90.43% |
| CYP2C19 inhibition | - | 0.8635 | 86.35% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.7746 | 77.46% |
| CYP2C8 inhibition | - | 0.7933 | 79.33% |
| CYP inhibitory promiscuity | - | 0.9586 | 95.86% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6573 | 65.73% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | - | 0.5354 | 53.54% |
| Skin corrosion | - | 0.8522 | 85.22% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6279 | 62.79% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5414 | 54.14% |
| skin sensitisation | - | 0.7356 | 73.56% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.7740 | 77.40% |
| Acute Oral Toxicity (c) | III | 0.7326 | 73.26% |
| Estrogen receptor binding | + | 0.7717 | 77.17% |
| Androgen receptor binding | + | 0.6252 | 62.52% |
| Thyroid receptor binding | + | 0.6258 | 62.58% |
| Glucocorticoid receptor binding | + | 0.7380 | 73.80% |
| Aromatase binding | + | 0.7291 | 72.91% |
| PPAR gamma | - | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.8542 | 85.42% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8751 | 87.51% |
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 | 95.03% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.05% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.95% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.73% | 99.23% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.24% | 82.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.51% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.74% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.42% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.25% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.07% | 90.17% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.47% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.74% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.67% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10893929 |
| LOTUS | LTS0110089 |
| wikiData | Q105309806 |