Gymnopilin A-10
| Internal ID | 869df0bb-8826-4b99-b5cf-afccbb323701 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Polyterpenoids |
| IUPAC Name | 3-hydroxy-3-methyl-5-[(2R,6E,10E)-2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trienoxy]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C56H104O13/c1-43(2)22-14-27-49(5,61)29-17-31-51(7,63)33-19-35-53(9,65)37-21-38-54(10,66)36-20-34-52(8,64)32-18-30-50(6,62)28-15-25-44(3)23-13-24-45(4)26-16-39-56(12,68)46(57)42-69-48(60)41-55(11,67)40-47(58)59/h22-23,26,46,57,61-68H,13-21,24-25,27-42H2,1-12H3,(H,58,59)/b44-23+,45-26+/t46-,49?,50?,51?,52?,53?,54?,55?,56?/m1/s1 |
| InChI Key | MPAUMIBHMNYNRN-FFEOCWPWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C56H104O13 |
| Molecular Weight | 985.40 g/mol |
| Exact Mass | 984.74769337 g/mol |
| Topological Polar Surface Area (TPSA) | 246.00 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 9.98 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 40 |
| 3-hydroxy-3-methyl-5-[(2R,6E,10E)-2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trienoxy]-5-oxopentanoic acid |
| 3-hydroxy-3-methyl-5-((2R,6E,10E)-2,3,15,19,23,27,31,35-octahydroxy-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,38-trienoxy)-5-oxopentanoic acid |
| RefChem:144895 |
| CHEBI:199571 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8308 | 83.08% |
| Caco-2 | - | 0.8473 | 84.73% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8277 | 82.77% |
| OATP2B1 inhibitior | - | 0.5701 | 57.01% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9059 | 90.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.9145 | 91.45% |
| P-glycoprotein inhibitior | + | 0.7343 | 73.43% |
| P-glycoprotein substrate | - | 0.6635 | 66.35% |
| CYP3A4 substrate | + | 0.6153 | 61.53% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.8410 | 84.10% |
| CYP2C9 inhibition | - | 0.6533 | 65.33% |
| CYP2C19 inhibition | - | 0.8119 | 81.19% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.7626 | 76.26% |
| CYP2C8 inhibition | - | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.9267 | 92.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6765 | 67.65% |
| Eye corrosion | - | 0.9737 | 97.37% |
| Eye irritation | - | 0.8993 | 89.93% |
| Skin irritation | - | 0.6452 | 64.52% |
| Skin corrosion | - | 0.9825 | 98.25% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7022 | 70.22% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7674 | 76.74% |
| skin sensitisation | - | 0.7361 | 73.61% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7164 | 71.64% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8054 | 80.54% |
| Acute Oral Toxicity (c) | IV | 0.4887 | 48.87% |
| Estrogen receptor binding | + | 0.7476 | 74.76% |
| Androgen receptor binding | - | 0.5205 | 52.05% |
| Thyroid receptor binding | + | 0.5356 | 53.56% |
| Glucocorticoid receptor binding | + | 0.6707 | 67.07% |
| Aromatase binding | + | 0.6126 | 61.26% |
| PPAR gamma | + | 0.6856 | 68.56% |
| Honey bee toxicity | - | 0.7653 | 76.53% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9682 | 96.82% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.51% | 92.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.84% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.23% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.85% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.74% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.07% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.69% | 91.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.64% | 96.90% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.39% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.46% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.37% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.30% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.17% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.19% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.14% | 82.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.97% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.89% | 91.19% |
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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| PubChem | 139583749 |
| LOTUS | LTS0159783 |
| wikiData | Q75067044 |