Pachyclavulariaenone D
| Internal ID | 4ddcd187-74a5-429a-a37c-1ff96993a5c5 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one |
| SMILES (Canonical) | CC1COC2(C(CC=C(CC3C4C(C1C(=O)C=C4C)C2O3)C)O)C |
| SMILES (Isomeric) | C[C@H]1CO[C@]2([C@@H](C/C=C(\C[C@H]3[C@H]4[C@H]([C@@H]1C(=O)C=C4C)[C@@H]2O3)/C)O)C |
| InChI | InChI=1S/C20H28O4/c1-10-5-6-15(22)20(4)19-18-16(12(3)9-23-20)13(21)8-11(2)17(18)14(7-10)24-19/h5,8,12,14-19,22H,6-7,9H2,1-4H3/b10-5-/t12-,14-,15+,16-,17-,18-,19-,20-/m0/s1 |
| InChI Key | MZJQEVBIFVOTEZ-HEWGSXFMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| CHEMBL489754 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.6836 | 68.36% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6307 | 63.07% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9017 | 90.17% |
| OATP1B3 inhibitior | + | 0.9784 | 97.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8314 | 83.14% |
| BSEP inhibitior | - | 0.7996 | 79.96% |
| P-glycoprotein inhibitior | - | 0.8111 | 81.11% |
| P-glycoprotein substrate | + | 0.5520 | 55.20% |
| CYP3A4 substrate | + | 0.6597 | 65.97% |
| CYP2C9 substrate | - | 0.7477 | 74.77% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.8358 | 83.58% |
| CYP2C9 inhibition | - | 0.8938 | 89.38% |
| CYP2C19 inhibition | - | 0.8836 | 88.36% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | - | 0.7492 | 74.92% |
| CYP2C8 inhibition | - | 0.7470 | 74.70% |
| CYP inhibitory promiscuity | - | 0.9390 | 93.90% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5020 | 50.20% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9450 | 94.50% |
| Skin irritation | + | 0.4913 | 49.13% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4729 | 47.29% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6605 | 66.05% |
| skin sensitisation | - | 0.8143 | 81.43% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7755 | 77.55% |
| Acute Oral Toxicity (c) | III | 0.3931 | 39.31% |
| Estrogen receptor binding | + | 0.7769 | 77.69% |
| Androgen receptor binding | + | 0.6870 | 68.70% |
| Thyroid receptor binding | + | 0.5288 | 52.88% |
| Glucocorticoid receptor binding | + | 0.6761 | 67.61% |
| Aromatase binding | - | 0.6692 | 66.92% |
| PPAR gamma | - | 0.5924 | 59.24% |
| Honey bee toxicity | - | 0.7899 | 78.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 | 94.76% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.25% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.13% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.07% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.17% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.60% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.48% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.03% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.69% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.51% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.88% | 94.73% |
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 | 637018 |
| LOTUS | LTS0079685 |
| wikiData | Q105175651 |