Kahukuene A
| Internal ID | 8bf022cc-9b9b-46ce-b808-06a608763298 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes |
| IUPAC Name | (3R,4S,7R,8R,10S)-7-bromo-4,8,16,16-tetramethyl-15-methylidene-11-oxatetracyclo[10.3.1.01,10.03,8]hexadecan-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H31BrO2/c1-12-6-7-15-17(2,3)20(12)10-13-18(4,11-16(20)23-15)14(21)8-9-19(13,5)22/h13-16,22H,1,6-11H2,2-5H3/t13-,14-,15?,16+,18-,19+,20?/m1/s1 |
| InChI Key | BEXLYUHLQNOFOD-ZEQAFYBZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H31BrO2 |
| Molecular Weight | 383.40 g/mol |
| Exact Mass | 382.15074 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 146293-93-8 |
| RefChem:150837 |
| HY-122500 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.6170 | 61.70% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4976 | 49.76% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8901 | 89.01% |
| OATP1B3 inhibitior | + | 0.9035 | 90.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9108 | 91.08% |
| P-glycoprotein inhibitior | - | 0.8182 | 81.82% |
| P-glycoprotein substrate | - | 0.8887 | 88.87% |
| CYP3A4 substrate | + | 0.6333 | 63.33% |
| CYP2C9 substrate | - | 0.7769 | 77.69% |
| CYP2D6 substrate | - | 0.7755 | 77.55% |
| CYP3A4 inhibition | - | 0.6770 | 67.70% |
| CYP2C9 inhibition | - | 0.6749 | 67.49% |
| CYP2C19 inhibition | - | 0.6263 | 62.63% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.7001 | 70.01% |
| CYP2C8 inhibition | - | 0.8293 | 82.93% |
| CYP inhibitory promiscuity | - | 0.6472 | 64.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8472 | 84.72% |
| Carcinogenicity (trinary) | Non-required | 0.5239 | 52.39% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8533 | 85.33% |
| Skin irritation | - | 0.6218 | 62.18% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5860 | 58.60% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5318 | 53.18% |
| skin sensitisation | - | 0.6710 | 67.10% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | III | 0.6379 | 63.79% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.5871 | 58.71% |
| Thyroid receptor binding | + | 0.6871 | 68.71% |
| Glucocorticoid receptor binding | + | 0.7760 | 77.60% |
| Aromatase binding | + | 0.7046 | 70.46% |
| PPAR gamma | - | 0.6576 | 65.76% |
| Honey bee toxicity | - | 0.9021 | 90.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
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 | 91.00% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.26% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.15% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.20% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.06% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.85% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.65% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.41% | 92.94% |
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 | 118987282 |
| LOTUS | LTS0190347 |
| wikiData | Q104933728 |