[3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5(4H)-one
| Internal ID | a5c5a12a-2da5-47ec-a9ab-0e9349ff1bc6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids |
| IUPAC Name | (1R,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3/t9-,10-,11+,13+,15-/m1/s1 |
| InChI Key | CHPQWDBBFXQHQC-RXHHHXIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1R,2R,5S,7S,8R)-2,6,6,8-Tetramethyltricyclo[5.3.1.01,5]undecan-9-one |
| [3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5(4H)-one |
| SCHEMBL29575594 |
![2D Structure of [3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5(4H)-one](https://plantaedb.com/storage/docs/compounds/2023/07/9503d180-2534-11ee-b8fd-253a12f8933d.jpg "2D Structure of [3R-(3alpha,3abeta,6alpha,7beta,8aalpha)]-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5(4H)-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.7222 | 72.22% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4838 | 48.38% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.9186 | 91.86% |
| OATP1B3 inhibitior | + | 0.9732 | 97.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8851 | 88.51% |
| P-glycoprotein inhibitior | - | 0.8165 | 81.65% |
| P-glycoprotein substrate | - | 0.9063 | 90.63% |
| CYP3A4 substrate | + | 0.5477 | 54.77% |
| CYP2C9 substrate | - | 0.7707 | 77.07% |
| CYP2D6 substrate | - | 0.7734 | 77.34% |
| CYP3A4 inhibition | - | 0.9389 | 93.89% |
| CYP2C9 inhibition | - | 0.8669 | 86.69% |
| CYP2C19 inhibition | - | 0.9063 | 90.63% |
| CYP2D6 inhibition | - | 0.9668 | 96.68% |
| CYP1A2 inhibition | - | 0.7937 | 79.37% |
| CYP2C8 inhibition | - | 0.9225 | 92.25% |
| CYP inhibitory promiscuity | - | 0.9674 | 96.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6302 | 63.02% |
| Eye corrosion | - | 0.9074 | 90.74% |
| Eye irritation | + | 0.5592 | 55.92% |
| Skin irritation | + | 0.7802 | 78.02% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.8728 | 87.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6408 | 64.08% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.8714 | 87.14% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6569 | 65.69% |
| Acute Oral Toxicity (c) | III | 0.6537 | 65.37% |
| Estrogen receptor binding | + | 0.5629 | 56.29% |
| Androgen receptor binding | - | 0.6152 | 61.52% |
| Thyroid receptor binding | - | 0.7061 | 70.61% |
| Glucocorticoid receptor binding | - | 0.7414 | 74.14% |
| Aromatase binding | - | 0.7257 | 72.57% |
| PPAR gamma | - | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.7850 | 78.50% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.49% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.70% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.53% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.33% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.02% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.79% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.98% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.69% | 91.11% |