(3R,8abeta)-3alpha,8,8-Trimethyl-6-methylenedecahydro-3aalpha,7alpha-methanoazulene-2-one
| Internal ID | 8eb87c7b-21dc-431e-b424-b89e773ee6d8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids |
| IUPAC Name | (1R,2R,5S,7S)-2,6,6-trimethyl-8-methylidenetricyclo[5.3.1.01,5]undecan-3-one |
| SMILES (Canonical) | CC1C(=O)CC2C13CCC(=C)C(C3)C2(C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)C[C@@H]2[C@]13CCC(=C)[C@H](C3)C2(C)C |
| InChI | InChI=1S/C15H22O/c1-9-5-6-15-8-11(9)14(3,4)13(15)7-12(16)10(15)2/h10-11,13H,1,5-8H2,2-4H3/t10-,11-,13-,15-/m0/s1 |
| InChI Key | QOGBNFZDBXTLSJ-UHXUCMFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4547 | 45.47% |
| OATP2B1 inhibitior | - | 0.8498 | 84.98% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | - | 0.2258 | 22.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8668 | 86.68% |
| P-glycoprotein inhibitior | - | 0.9079 | 90.79% |
| P-glycoprotein substrate | - | 0.8521 | 85.21% |
| CYP3A4 substrate | + | 0.5849 | 58.49% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.9125 | 91.25% |
| CYP2C9 inhibition | - | 0.8654 | 86.54% |
| CYP2C19 inhibition | - | 0.7327 | 73.27% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.7465 | 74.65% |
| CYP2C8 inhibition | - | 0.9484 | 94.84% |
| CYP inhibitory promiscuity | - | 0.8506 | 85.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5533 | 55.33% |
| Eye corrosion | - | 0.9568 | 95.68% |
| Eye irritation | + | 0.7809 | 78.09% |
| Skin irritation | + | 0.7255 | 72.55% |
| Skin corrosion | - | 0.9716 | 97.16% |
| Ames mutagenesis | - | 0.7128 | 71.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5250 | 52.50% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.8112 | 81.12% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4893 | 48.93% |
| Acute Oral Toxicity (c) | III | 0.6312 | 63.12% |
| Estrogen receptor binding | - | 0.8131 | 81.31% |
| Androgen receptor binding | + | 0.5471 | 54.71% |
| Thyroid receptor binding | - | 0.7693 | 76.93% |
| Glucocorticoid receptor binding | - | 0.6825 | 68.25% |
| Aromatase binding | - | 0.7100 | 71.00% |
| PPAR gamma | - | 0.7132 | 71.32% |
| Honey bee toxicity | - | 0.7779 | 77.79% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.78% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.29% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.35% | 91.49% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 89.27% | 91.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.41% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.18% | 95.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.41% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.09% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.35% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 21576983 |
| NPASS | NPC86126 |
| LOTUS | LTS0075032 |
| wikiData | Q105224869 |