7alpha,8beta-Dihydroxydeepoxysarcophine
| Internal ID | 958c6720-cc4e-486a-87ce-5e7b2fc25fa2 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (6E,10S,11R,14E,15aS)-10,11-dihydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one |
| SMILES (Canonical) | CC1=CCCC(C(CCC(=CC2C(=C(C(=O)O2)C)CC1)C)O)(C)O |
| SMILES (Isomeric) | C/C/1=C\CC[C@]([C@@H](CC/C(=C/[C@H]2C(=C(C(=O)O2)C)CC1)/C)O)(C)O |
| InChI | InChI=1S/C20H30O4/c1-13-6-5-11-20(4,23)18(21)10-8-14(2)12-17-16(9-7-13)15(3)19(22)24-17/h6,12,17-18,21,23H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18+,20-/m0/s1 |
| InChI Key | KISXSEZMRISOQB-STGNWYMPSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| (6E,10S,11R,14E,15As)-10,11-dihydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | + | 0.7158 | 71.58% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7155 | 71.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.7920 | 79.20% |
| P-glycoprotein inhibitior | - | 0.7519 | 75.19% |
| P-glycoprotein substrate | - | 0.8329 | 83.29% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 0.7943 | 79.43% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.7085 | 70.85% |
| CYP2C9 inhibition | - | 0.7897 | 78.97% |
| CYP2C19 inhibition | - | 0.7110 | 71.10% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | + | 0.5847 | 58.47% |
| CYP2C8 inhibition | - | 0.6351 | 63.51% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5227 | 52.27% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9465 | 94.65% |
| Skin irritation | + | 0.6350 | 63.50% |
| Skin corrosion | - | 0.9136 | 91.36% |
| Ames mutagenesis | - | 0.7624 | 76.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4611 | 46.11% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | - | 0.8028 | 80.28% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6920 | 69.20% |
| Acute Oral Toxicity (c) | III | 0.3802 | 38.02% |
| Estrogen receptor binding | - | 0.7163 | 71.63% |
| Androgen receptor binding | - | 0.5246 | 52.46% |
| Thyroid receptor binding | + | 0.5968 | 59.68% |
| Glucocorticoid receptor binding | + | 0.6740 | 67.40% |
| Aromatase binding | - | 0.6211 | 62.11% |
| PPAR gamma | + | 0.6640 | 66.40% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.83% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.74% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.75% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.16% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.72% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.34% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.07% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.55% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10806655 |
| LOTUS | LTS0176896 |
| wikiData | Q105141666 |