Bolegrevilol
| Internal ID | ba85d41a-c479-4c23-a116-9a702fde02f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate |
| SMILES (Canonical) | CC(=CCCC(=CCCC(=CCCC(=CCC1=C(C(=CC(=C1)O)O)OC(=O)C)C)C)C)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)O)OC(=O)C)/C)/C)/C)C |
| InChI | InChI=1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+ |
| InChI Key | MZWQVUHXBWQZLY-MLAGYPMBSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 12 |
| CHEMBL485669 |
| CHEBI:185657 |
| DTXSID001116117 |
| 4-Acetoxy-5-geranylgeranyl-1,3-benzenediol |
| [2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate |
| 1,2,4-Benzenetriol, 6-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-, 1-acetate |
| 123941-64-0 |
| 2,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]phenyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9649 | 96.49% |
| Caco-2 | - | 0.5519 | 55.19% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8445 | 84.45% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.8813 | 88.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8710 | 87.10% |
| P-glycoprotein inhibitior | + | 0.8461 | 84.61% |
| P-glycoprotein substrate | - | 0.9327 | 93.27% |
| CYP3A4 substrate | - | 0.5273 | 52.73% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.5958 | 59.58% |
| CYP2C9 inhibition | + | 0.6782 | 67.82% |
| CYP2C19 inhibition | + | 0.7886 | 78.86% |
| CYP2D6 inhibition | - | 0.7328 | 73.28% |
| CYP1A2 inhibition | + | 0.7168 | 71.68% |
| CYP2C8 inhibition | - | 0.7548 | 75.48% |
| CYP inhibitory promiscuity | + | 0.5584 | 55.84% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.7805 | 78.05% |
| Carcinogenicity (trinary) | Non-required | 0.7260 | 72.60% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.8862 | 88.62% |
| Skin irritation | - | 0.6829 | 68.29% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8641 | 86.41% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5096 | 50.96% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6066 | 60.66% |
| Acute Oral Toxicity (c) | III | 0.4958 | 49.58% |
| Estrogen receptor binding | + | 0.6640 | 66.40% |
| Androgen receptor binding | - | 0.5888 | 58.88% |
| Thyroid receptor binding | + | 0.6673 | 66.73% |
| Glucocorticoid receptor binding | + | 0.7234 | 72.34% |
| Aromatase binding | + | 0.6182 | 61.82% |
| PPAR gamma | + | 0.7773 | 77.73% |
| Honey bee toxicity | - | 0.7450 | 74.50% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.25% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.74% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.68% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.84% | 92.08% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 90.43% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.48% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.01% | 93.10% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.01% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.32% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.83% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
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 | 14376403 |
| LOTUS | LTS0107043 |
| wikiData | Q105176093 |