Albaflavenone
| Internal ID | eaf09f04-90c9-401c-9c1b-976002d72fd2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one |
| SMILES (Canonical) | CC1CC(=O)C2=C(C(C3CCC12C3)(C)C)C |
| SMILES (Isomeric) | C[C@H]1CC(=O)C2=C(C([C@H]3CC[C@@]12C3)(C)C)C |
| InChI | InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m0/s1 |
| InChI Key | SHUZZAXJEJPUGA-CCUNJIBTSA-N |
| Popularity | 72 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 | 3.60 |
| Atomic LogP (AlogP) | 3.74 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (+)-epi-isozizaen-5-one |
| CHEBI:51460 |
| (3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-one |
| (1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-one |
| (1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-one |
| (1R,2S,8S)-2,6,7,7-tetramethyltricyclo(6.2.1.01,5)undec-5-en-4-one |
| (1R,2S,8S)-2,6,7,7-Tetramethyltricyclo(6.2.1.0(1,5))undec-5-en-4-one |
| RefChem:110528 |
| 2,6,7,7-Tetramethyltricyclo(6.2.1.0(1,5))undec-5-en-4-one |
| 157078-47-2 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8967 | 89.67% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4930 | 49.30% |
| OATP2B1 inhibitior | - | 0.8456 | 84.56% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | + | 0.9710 | 97.10% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8658 | 86.58% |
| P-glycoprotein inhibitior | - | 0.9053 | 90.53% |
| P-glycoprotein substrate | - | 0.8844 | 88.44% |
| CYP3A4 substrate | + | 0.5636 | 56.36% |
| CYP2C9 substrate | - | 0.8116 | 81.16% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.9166 | 91.66% |
| CYP2C9 inhibition | - | 0.8689 | 86.89% |
| CYP2C19 inhibition | - | 0.7857 | 78.57% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.7864 | 78.64% |
| CYP2C8 inhibition | - | 0.9563 | 95.63% |
| CYP inhibitory promiscuity | - | 0.8431 | 84.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4952 | 49.52% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | + | 0.6474 | 64.74% |
| Skin irritation | + | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5563 | 55.63% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | + | 0.8188 | 81.88% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6646 | 66.46% |
| Estrogen receptor binding | - | 0.8117 | 81.17% |
| Androgen receptor binding | - | 0.7833 | 78.33% |
| Thyroid receptor binding | - | 0.6063 | 60.63% |
| Glucocorticoid receptor binding | - | 0.8261 | 82.61% |
| Aromatase binding | - | 0.6474 | 64.74% |
| PPAR gamma | - | 0.7672 | 76.72% |
| Honey bee toxicity | - | 0.7894 | 78.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9863 | 98.63% |
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 | 90.58% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.38% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.91% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.94% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.79% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.79% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.33% | 98.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.79% | 97.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.52% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.45% | 93.03% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.21% | 93.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.73% | 95.38% |
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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| There are no matching plants. |
| PubChem | 25137938 |
| LOTUS | LTS0179279 |
| wikiData | Q27122616 |