(+)-Claviridenone G
| Internal ID | 315b1dbb-c5c6-4dfc-b876-5708a3c9a8d1 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Clavulones and derivatives |
| IUPAC Name | methyl (E,7Z)-7-[(2R)-2-acetyloxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate |
| SMILES (Canonical) | CCCCCC=CCC1(C=CC(=O)C1=CC=CCCCC(=O)OC)OC(=O)C |
| SMILES (Isomeric) | CCCCC/C=C\C[C@]\1(C=CC(=O)/C1=C\C=C\CCCC(=O)OC)OC(=O)C |
| InChI | InChI=1S/C23H32O5/c1-4-5-6-7-10-13-17-23(28-19(2)24)18-16-21(25)20(23)14-11-8-9-12-15-22(26)27-3/h8,10-11,13-14,16,18H,4-7,9,12,15,17H2,1-3H3/b11-8+,13-10-,20-14+/t23-/m1/s1 |
| InChI Key | NPTOZTAHJVTRAS-ZETHVRGMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H32O5 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7546 | 75.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7453 | 74.53% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | + | 0.8599 | 85.99% |
| P-glycoprotein substrate | - | 0.5374 | 53.74% |
| CYP3A4 substrate | + | 0.6045 | 60.45% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.8817 | 88.17% |
| CYP2C9 inhibition | - | 0.8712 | 87.12% |
| CYP2C19 inhibition | - | 0.7306 | 73.06% |
| CYP2D6 inhibition | - | 0.9408 | 94.08% |
| CYP1A2 inhibition | - | 0.8491 | 84.91% |
| CYP2C8 inhibition | + | 0.4929 | 49.29% |
| CYP inhibitory promiscuity | - | 0.8893 | 88.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6229 | 62.29% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | - | 0.9171 | 91.71% |
| Skin irritation | - | 0.5931 | 59.31% |
| Skin corrosion | - | 0.9809 | 98.09% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4082 | 40.82% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8161 | 81.61% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6062 | 60.62% |
| Acute Oral Toxicity (c) | III | 0.4716 | 47.16% |
| Estrogen receptor binding | - | 0.5070 | 50.70% |
| Androgen receptor binding | - | 0.6837 | 68.37% |
| Thyroid receptor binding | - | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | + | 0.6595 | 65.95% |
| Aromatase binding | + | 0.6116 | 61.16% |
| PPAR gamma | - | 0.5911 | 59.11% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6853 | 68.53% |
| Fish aquatic toxicity | + | 0.9901 | 99.01% |
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 | 97.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.72% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.32% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.62% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.02% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.16% | 96.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.64% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.43% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.15% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.81% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.43% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.30% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 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 | 163184326 |
| LOTUS | LTS0030916 |
| wikiData | Q105183410 |