Pochonin P
| Internal ID | 76ba4bd1-bfcd-433c-baad-963fce978fed |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (4R,6S,8R,10S,11E,13E)-16-chloro-10,13,17,19-tetrahydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,13,16,18-pentaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H19ClO7/c1-8-4-14-15(26-14)6-10(21)3-2-9(20)5-11-16(18(24)25-8)12(22)7-13(23)17(11)19/h2-3,5,7-8,10,14-15,20-23H,4,6H2,1H3/b3-2+,9-5+/t8-,10-,14+,15-/m1/s1 |
| InChI Key | NZMLRMZZFPSQHJ-LIWZNPAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19ClO7 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.5645 | 56.45% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5796 | 57.96% |
| OATP2B1 inhibitior | - | 0.7198 | 71.98% |
| OATP1B1 inhibitior | + | 0.8345 | 83.45% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8249 | 82.49% |
| P-glycoprotein inhibitior | - | 0.8384 | 83.84% |
| P-glycoprotein substrate | - | 0.7318 | 73.18% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 0.6055 | 60.55% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.5139 | 51.39% |
| CYP2C9 inhibition | - | 0.7230 | 72.30% |
| CYP2C19 inhibition | - | 0.7834 | 78.34% |
| CYP2D6 inhibition | - | 0.8642 | 86.42% |
| CYP1A2 inhibition | - | 0.7017 | 70.17% |
| CYP2C8 inhibition | - | 0.7195 | 71.95% |
| CYP inhibitory promiscuity | - | 0.7858 | 78.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7901 | 79.01% |
| Carcinogenicity (trinary) | Danger | 0.5216 | 52.16% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9511 | 95.11% |
| Skin irritation | - | 0.6499 | 64.99% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5189 | 51.89% |
| Micronuclear | + | 0.5733 | 57.33% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6086 | 60.86% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6715 | 67.15% |
| Acute Oral Toxicity (c) | III | 0.3999 | 39.99% |
| Estrogen receptor binding | + | 0.8925 | 89.25% |
| Androgen receptor binding | + | 0.7443 | 74.43% |
| Thyroid receptor binding | + | 0.5744 | 57.44% |
| Glucocorticoid receptor binding | + | 0.8950 | 89.50% |
| Aromatase binding | + | 0.8289 | 82.89% |
| PPAR gamma | + | 0.7618 | 76.18% |
| Honey bee toxicity | - | 0.8915 | 89.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 | 98.76% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.94% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.77% | 95.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.32% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.77% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.08% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.95% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.65% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.49% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.69% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.78% | 90.71% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.88% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.38% | 99.15% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.04% | 95.62% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.52% | 91.76% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.57% | 100.00% |
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 | 139586001 |
| LOTUS | LTS0004172 |
| wikiData | Q104246650 |