Methyl 5-glucosyl-5,6-dihydro-apo-4,4'-lycopenoate
| Internal ID | fcc452ab-c964-41eb-b59d-9c00db836774 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate |
| SMILES (Canonical) | CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)OC)C)C=CCC(C)(C)CC1C(C(C(C(O1)CO)O)O)O |
| SMILES (Isomeric) | CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)OC)C)C=CCC(C)(C)CC1C(C(C(C(O1)CO)O)O)O |
| InChI | InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3 |
| InChI Key | VVFBOZZJPYSOOO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H54O7 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.38695406 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 6.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 15 |
| methyl 2,6,10,15,19,23,23-heptamethyl-24-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate |
| methyl 2,6,10,15,19,23,23-heptamethyl-24-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate |
| RefChem:157685 |
| SCHEMBL30174320 |
| CHEBI:204333 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5586 | 55.86% |
| Caco-2 | - | 0.8437 | 84.37% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8437 | 84.37% |
| OATP2B1 inhibitior | + | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.7849 | 78.49% |
| OATP1B3 inhibitior | + | 0.8923 | 89.23% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | + | 0.7780 | 77.80% |
| P-glycoprotein substrate | - | 0.6999 | 69.99% |
| CYP3A4 substrate | + | 0.6317 | 63.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.9354 | 93.54% |
| CYP2C9 inhibition | - | 0.7716 | 77.16% |
| CYP2C19 inhibition | - | 0.7903 | 79.03% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.8380 | 83.80% |
| CYP2C8 inhibition | - | 0.6972 | 69.72% |
| CYP inhibitory promiscuity | - | 0.9108 | 91.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9244 | 92.44% |
| Skin irritation | - | 0.8169 | 81.69% |
| Skin corrosion | - | 0.9648 | 96.48% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9051 | 90.51% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5676 | 56.76% |
| skin sensitisation | - | 0.7921 | 79.21% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.8528 | 85.28% |
| Acute Oral Toxicity (c) | III | 0.6219 | 62.19% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | - | 0.5930 | 59.30% |
| Thyroid receptor binding | + | 0.6507 | 65.07% |
| Glucocorticoid receptor binding | + | 0.7473 | 74.73% |
| Aromatase binding | - | 0.5237 | 52.37% |
| PPAR gamma | + | 0.7410 | 74.10% |
| Honey bee toxicity | - | 0.6956 | 69.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.6979 | 69.79% |
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 | 96.49% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.24% | 89.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.03% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.50% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.21% | 99.17% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 88.21% | 97.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.01% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.58% | 94.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.25% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.23% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.53% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
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 | 139585175 |
| LOTUS | LTS0092785 |
| wikiData | Q77385199 |