3'-Norspongiolactone
| Internal ID | 25f2b627-5bc1-49f8-b180-0cf8bb6edc81 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | [(2aR,7S,7aR,7bS)-2-oxo-4-[(1S)-1,3,3-trimethylcyclohexyl]-3,5,6,7,7a,7b-hexahydro-2aH-indeno[1,2-b]oxet-7-yl]methyl butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H36O4/c1-5-7-19(25)27-13-15-8-9-18(24(4)11-6-10-23(2,3)14-24)16-12-17-21(20(15)16)28-22(17)26/h15,17,20-21H,5-14H2,1-4H3/t15-,17-,20-,21-,24+/m1/s1 |
| InChI Key | YPAWZAVNLSHCSY-MFSWYNMTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H36O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| CHEMBL1078000 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.7449 | 74.49% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7324 | 73.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8201 | 82.01% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7556 | 75.56% |
| P-glycoprotein inhibitior | + | 0.6180 | 61.80% |
| P-glycoprotein substrate | - | 0.5172 | 51.72% |
| CYP3A4 substrate | + | 0.6573 | 65.73% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.8808 | 88.08% |
| CYP2C9 inhibition | - | 0.5854 | 58.54% |
| CYP2C19 inhibition | - | 0.6967 | 69.67% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | - | 0.7992 | 79.92% |
| CYP2C8 inhibition | - | 0.6300 | 63.00% |
| CYP inhibitory promiscuity | - | 0.6485 | 64.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5530 | 55.30% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8453 | 84.53% |
| Skin irritation | - | 0.6671 | 66.71% |
| Skin corrosion | - | 0.9440 | 94.40% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7071 | 70.71% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5086 | 50.86% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6959 | 69.59% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.6947 | 69.47% |
| Androgen receptor binding | + | 0.7124 | 71.24% |
| Thyroid receptor binding | + | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.7589 | 75.89% |
| Aromatase binding | - | 0.5993 | 59.93% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8787 | 87.87% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.69% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.61% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.14% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.07% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.80% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.69% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.60% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.15% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.75% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.33% | 92.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.23% | 96.43% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.54% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.40% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.36% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.83% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.83% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.32% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.17% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.81% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.28% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.40% | 95.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.35% | 97.05% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.28% | 91.71% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.69% | 89.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.43% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.02% | 97.79% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.83% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44254083 |
| LOTUS | LTS0111236 |
| wikiData | Q105351622 |