Pitholide C
| Internal ID | b7328b94-fa8e-47fd-8ef3-3941d368fe7f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins |
| IUPAC Name | (9R,9aS)-9-hydroxy-3-[(7R)-7-hydroxyoctanoyl]-6,9a-dimethyl-9H-furo[3,2-g]isochromen-2-one |
| SMILES (Canonical) | CC1=CC2=CC3=C(C(=O)OC3(C(C2=CO1)O)C)C(=O)CCCCCC(C)O |
| SMILES (Isomeric) | CC1=CC2=CC3=C(C(=O)O[C@@]3([C@@H](C2=CO1)O)C)C(=O)CCCCC[C@@H](C)O |
| InChI | InChI=1S/C21H26O6/c1-12(22)7-5-4-6-8-17(23)18-16-10-14-9-13(2)26-11-15(14)19(24)21(16,3)27-20(18)25/h9-12,19,22,24H,4-8H2,1-3H3/t12-,19-,21+/m1/s1 |
| InChI Key | PFALYUDCQYQBHE-RHZWSATBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9760 | 97.60% |
| Caco-2 | + | 0.6385 | 63.85% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8296 | 82.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8175 | 81.75% |
| OATP1B3 inhibitior | + | 0.8866 | 88.66% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5553 | 55.53% |
| BSEP inhibitior | + | 0.8215 | 82.15% |
| P-glycoprotein inhibitior | - | 0.6515 | 65.15% |
| P-glycoprotein substrate | - | 0.5416 | 54.16% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 0.7974 | 79.74% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.6082 | 60.82% |
| CYP2C9 inhibition | - | 0.9219 | 92.19% |
| CYP2C19 inhibition | - | 0.9332 | 93.32% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.6947 | 69.47% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Danger | 0.5059 | 50.59% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9591 | 95.91% |
| Skin irritation | + | 0.7489 | 74.89% |
| Skin corrosion | - | 0.9016 | 90.16% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6537 | 65.37% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8771 | 87.71% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6654 | 66.54% |
| Acute Oral Toxicity (c) | I | 0.5919 | 59.19% |
| Estrogen receptor binding | + | 0.7716 | 77.16% |
| Androgen receptor binding | + | 0.5853 | 58.53% |
| Thyroid receptor binding | + | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.7181 | 71.81% |
| Aromatase binding | + | 0.6506 | 65.06% |
| PPAR gamma | + | 0.5875 | 58.75% |
| Honey bee toxicity | - | 0.8206 | 82.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5972 | 59.72% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 96.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.96% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.00% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.12% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.02% | 94.62% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.53% | 85.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.82% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.44% | 93.99% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.08% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.52% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.51% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.50% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.93% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.65% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.54% | 95.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 95.89% |
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 | 21774812 |
| LOTUS | LTS0235990 |
| wikiData | Q77423917 |