Prenylgermacrene B
| Internal ID | f19835b2-3622-4038-a83c-7f8aa22dc241 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1E,5E)-1,5-dimethyl-8-(6-methylhept-5-en-2-ylidene)cyclodeca-1,5-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-16(2)8-6-11-19(5)20-14-12-17(3)9-7-10-18(4)13-15-20/h8-9,13H,6-7,10-12,14-15H2,1-5H3/b17-9+,18-13+,20-19? |
| InChI Key | FPWKXIWCKGMMJL-YURVOTFSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.91 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.9386 | 93.86% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4679 | 46.79% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9412 | 94.12% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7329 | 73.29% |
| P-glycoprotein inhibitior | - | 0.7372 | 73.72% |
| P-glycoprotein substrate | - | 0.9168 | 91.68% |
| CYP3A4 substrate | - | 0.5347 | 53.47% |
| CYP2C9 substrate | - | 0.8315 | 83.15% |
| CYP2D6 substrate | - | 0.7358 | 73.58% |
| CYP3A4 inhibition | - | 0.9424 | 94.24% |
| CYP2C9 inhibition | - | 0.8589 | 85.89% |
| CYP2C19 inhibition | - | 0.8609 | 86.09% |
| CYP2D6 inhibition | - | 0.9413 | 94.13% |
| CYP1A2 inhibition | - | 0.6665 | 66.65% |
| CYP2C8 inhibition | - | 0.8571 | 85.71% |
| CYP inhibitory promiscuity | - | 0.6352 | 63.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Warning | 0.4721 | 47.21% |
| Eye corrosion | + | 0.4857 | 48.57% |
| Eye irritation | + | 0.6284 | 62.84% |
| Skin irritation | + | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7966 | 79.66% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | + | 0.9470 | 94.70% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4666 | 46.66% |
| Acute Oral Toxicity (c) | III | 0.8393 | 83.93% |
| Estrogen receptor binding | - | 0.8481 | 84.81% |
| Androgen receptor binding | - | 0.5686 | 56.86% |
| Thyroid receptor binding | - | 0.6657 | 66.57% |
| Glucocorticoid receptor binding | - | 0.6923 | 69.23% |
| Aromatase binding | - | 0.7056 | 70.56% |
| PPAR gamma | + | 0.7790 | 77.90% |
| Honey bee toxicity | - | 0.9165 | 91.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.04% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.73% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.93% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.58% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.91% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.73% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.37% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588129 |
| LOTUS | LTS0228098 |
| wikiData | Q104999438 |