Asperphenalenone C
| Internal ID | 2ef9a0b4-4e1e-405b-9144-698d92dbd0cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (2Z,6E,10E)-2-[(3R)-3,4-dihydroxy-4-methylpentyl]-6,10-dimethyl-12-[(2S)-2,4,6,9-tetrahydroxy-5,7-dimethyl-1,3-dioxophenalen-2-yl]dodeca-2,6,10-trienoic acid |
| SMILES (Canonical) | CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)C(C2=O)(CC=C(C)CCC=C(C)CCC=C(CCC(C(C)(C)O)O)C(=O)O)O)O)C)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C3=C1C(=C(C(=C3C(=O)[C@@](C2=O)(C/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC[C@H](C(C)(C)O)O)\C(=O)O)O)O)C)O)O |
| InChI | InChI=1S/C35H44O10/c1-18(11-8-12-22(33(42)43)13-14-24(37)34(5,6)44)9-7-10-19(2)15-16-35(45)31(40)26-23(36)17-20(3)25-27(26)28(32(35)41)30(39)21(4)29(25)38/h9,12,15,17,24,36-39,44-45H,7-8,10-11,13-14,16H2,1-6H3,(H,42,43)/b18-9+,19-15+,22-12-/t24-,35+/m1/s1 |
| InChI Key | UYNRJJLNBXUXOO-SVDHZREKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H44O10 |
| Molecular Weight | 624.70 g/mol |
| Exact Mass | 624.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 193.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| CHEMBL4168196 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | - | 0.8182 | 81.82% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7371 | 73.71% |
| OATP2B1 inhibitior | + | 0.5740 | 57.40% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | - | 0.2938 | 29.38% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8094 | 80.94% |
| P-glycoprotein inhibitior | + | 0.7153 | 71.53% |
| P-glycoprotein substrate | - | 0.5225 | 52.25% |
| CYP3A4 substrate | + | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 0.7875 | 78.75% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.7007 | 70.07% |
| CYP2C19 inhibition | - | 0.6053 | 60.53% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | - | 0.5641 | 56.41% |
| CYP2C8 inhibition | + | 0.5374 | 53.74% |
| CYP inhibitory promiscuity | - | 0.9183 | 91.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7083 | 70.83% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.6160 | 61.60% |
| Skin corrosion | - | 0.9379 | 93.79% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4387 | 43.87% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.7535 | 75.35% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7474 | 74.74% |
| Acute Oral Toxicity (c) | III | 0.3542 | 35.42% |
| Estrogen receptor binding | + | 0.7198 | 71.98% |
| Androgen receptor binding | + | 0.6938 | 69.38% |
| Thyroid receptor binding | + | 0.5577 | 55.77% |
| Glucocorticoid receptor binding | + | 0.7327 | 73.27% |
| Aromatase binding | + | 0.7373 | 73.73% |
| PPAR gamma | + | 0.6537 | 65.37% |
| Honey bee toxicity | - | 0.7842 | 78.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 | 99.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.57% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.00% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.52% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.45% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.82% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.68% | 90.93% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.66% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.19% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.01% | 99.15% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.16% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.88% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.80% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.74% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.83% | 93.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.20% | 90.71% |
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 | 139589798 |
| LOTUS | LTS0252117 |
| wikiData | Q105281711 |