Pacificin B
| Internal ID | 6411cd0a-052f-4755-be1f-d7330e8564aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O3/c1-17(2,21)8-6-9-18(3)11-12-20(5)16(23-20)7-10-19(4,22)15-13-14(15)18/h6,8,14-16,21-22H,7,9-13H2,1-5H3/b8-6+/t14-,15-,16-,18-,19-,20-/m0/s1 |
| InChI Key | SNGHBZRZTFPMAP-IMMUYQCLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H34O3 |
| Molecular Weight | 322.50 g/mol |
| Exact Mass | 322.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1S,2S,5S,7S,10R,11S)-10-((E)-4-hydroxy-4-methylpent-2-enyl)-2,7,10-trimethyl-6-oxatricyclo(9.1.0.05,7)dodecan-2-ol |
| (1S,2S,5S,7S,10R,11S)-10-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol |
| RefChem:169476 |
| 847450-72-0 |
| CHEMBL520092 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.7868 | 78.68% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5123 | 51.23% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9104 | 91.04% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.4512 | 45.12% |
| P-glycoprotein inhibitior | - | 0.8187 | 81.87% |
| P-glycoprotein substrate | - | 0.7482 | 74.82% |
| CYP3A4 substrate | + | 0.6450 | 64.50% |
| CYP2C9 substrate | - | 0.7683 | 76.83% |
| CYP2D6 substrate | - | 0.7792 | 77.92% |
| CYP3A4 inhibition | - | 0.6894 | 68.94% |
| CYP2C9 inhibition | - | 0.7444 | 74.44% |
| CYP2C19 inhibition | - | 0.6586 | 65.86% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.5548 | 55.48% |
| CYP2C8 inhibition | - | 0.7158 | 71.58% |
| CYP inhibitory promiscuity | - | 0.9004 | 90.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6789 | 67.89% |
| Eye corrosion | - | 0.9595 | 95.95% |
| Eye irritation | - | 0.9471 | 94.71% |
| Skin irritation | - | 0.5984 | 59.84% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4514 | 45.14% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5675 | 56.75% |
| skin sensitisation | + | 0.5373 | 53.73% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5778 | 57.78% |
| Acute Oral Toxicity (c) | III | 0.7126 | 71.26% |
| Estrogen receptor binding | + | 0.8119 | 81.19% |
| Androgen receptor binding | - | 0.6595 | 65.95% |
| Thyroid receptor binding | + | 0.7307 | 73.07% |
| Glucocorticoid receptor binding | + | 0.8327 | 83.27% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | - | 0.6704 | 67.04% |
| Honey bee toxicity | - | 0.8121 | 81.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8325 | 83.25% |
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 | 99.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.25% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.55% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.25% | 96.61% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.15% | 91.03% |
| CHEMBL240 | Q12809 | HERG | 85.66% | 89.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.26% | 95.93% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.00% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.64% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.56% | 86.33% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.38% | 97.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.05% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.41% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.05% | 97.79% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.84% | 97.64% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.14% | 95.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.09% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11738798 |
| LOTUS | LTS0068174 |
| wikiData | Q105256410 |