(5R)-albaflavenol
| Internal ID | 0fc97e9c-f4a9-455f-8565-880654f4ca86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11-12,16H,5-8H2,1-4H3/t9-,11-,12+,15+/m0/s1 |
| InChI Key | ZRRTYQUKAJCICD-APAOZMKASA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (+)-(5R)-epi-isozizaen-5-ol |
| (1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)]undec-5-en-4-ol |
| (1R,3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-ol |
| 4R-Albaflavenol |
| CHEBI:51479 |
| LMPR0103700008 |
| C17955 |
| Q27122624 |
| (1R,2S,4R,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undec-5-en-4-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8384 | 83.84% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6019 | 60.19% |
| OATP2B1 inhibitior | - | 0.8413 | 84.13% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9714 | 97.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | - | 0.9301 | 93.01% |
| P-glycoprotein substrate | - | 0.7845 | 78.45% |
| CYP3A4 substrate | + | 0.5497 | 54.97% |
| CYP2C9 substrate | - | 0.6077 | 60.77% |
| CYP2D6 substrate | - | 0.7196 | 71.96% |
| CYP3A4 inhibition | - | 0.9283 | 92.83% |
| CYP2C9 inhibition | - | 0.7884 | 78.84% |
| CYP2C19 inhibition | - | 0.7906 | 79.06% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | - | 0.8421 | 84.21% |
| CYP inhibitory promiscuity | - | 0.8024 | 80.24% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5724 | 57.24% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | + | 0.8632 | 86.32% |
| Skin irritation | + | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5467 | 54.67% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5176 | 51.76% |
| skin sensitisation | + | 0.6091 | 60.91% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7482 | 74.82% |
| Acute Oral Toxicity (c) | III | 0.7954 | 79.54% |
| Estrogen receptor binding | - | 0.7919 | 79.19% |
| Androgen receptor binding | - | 0.6632 | 66.32% |
| Thyroid receptor binding | - | 0.5728 | 57.28% |
| Glucocorticoid receptor binding | - | 0.7805 | 78.05% |
| Aromatase binding | - | 0.6696 | 66.96% |
| PPAR gamma | - | 0.8414 | 84.14% |
| Honey bee toxicity | - | 0.8215 | 82.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 93.25% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.81% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.36% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.28% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.05% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.32% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25137936 |
| LOTUS | LTS0194150 |
| wikiData | Q27122624 |