Phomactin S
| Internal ID | 0f1bc10c-c136-4208-a9b1-8a446c40519e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (3S,5R,8S,10S,13S,14R,17S)-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one |
| SMILES (Canonical) | CC1CC=C2C(C1(CCC3(C(O3)CCC4(C(C2=O)O4)C)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC=C2[C@H]([C@]1(CC[C@]3([C@@H](O3)CC[C@@]4([C@@H](C2=O)O4)C)C)C)C |
| InChI | InChI=1S/C20H30O3/c1-12-6-7-14-13(2)18(12,3)10-11-19(4)15(22-19)8-9-20(5)17(23-20)16(14)21/h7,12-13,15,17H,6,8-11H2,1-5H3/t12-,13-,15+,17-,18+,19+,20-/m1/s1 |
| InChI Key | PMBNNNXGNLUSDK-BIVJBNGQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 42.10 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (3S,5R,8S,10S,13S,14R,17S)-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one |
| (3S,5R,8S,10S,13R,14R,17S)-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo(11.3.1.03,5.08,10)heptadec-1(16)-en-2-one |
| (3S,5R,8S,10S,13R,14R,17S)-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo[11.3.1.03,5.08,10]heptadec-1(16)-en-2-one |
| (3S,5R,8S,10S,13S,14R,17S)-5,10,13,14,17-pentamethyl-4,9-dioxatetracyclo(11.3.1.03,5.08,10)heptadec-1(16)-en-2-one |
| RefChem:173237 |
| CHEBI:218633 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.7172 | 71.72% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6350 | 63.50% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9338 | 93.38% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.7810 | 78.10% |
| P-glycoprotein inhibitior | - | 0.7186 | 71.86% |
| P-glycoprotein substrate | - | 0.7966 | 79.66% |
| CYP3A4 substrate | + | 0.6028 | 60.28% |
| CYP2C9 substrate | - | 0.8071 | 80.71% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.8701 | 87.01% |
| CYP2C19 inhibition | - | 0.8480 | 84.80% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | + | 0.6393 | 63.93% |
| CYP2C8 inhibition | - | 0.8900 | 89.00% |
| CYP inhibitory promiscuity | - | 0.9184 | 91.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5200 | 52.00% |
| Eye corrosion | - | 0.9792 | 97.92% |
| Eye irritation | - | 0.9692 | 96.92% |
| Skin irritation | + | 0.5254 | 52.54% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3839 | 38.39% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5826 | 58.26% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5193 | 51.93% |
| Acute Oral Toxicity (c) | III | 0.5473 | 54.73% |
| Estrogen receptor binding | + | 0.7945 | 79.45% |
| Androgen receptor binding | + | 0.5649 | 56.49% |
| Thyroid receptor binding | + | 0.7533 | 75.33% |
| Glucocorticoid receptor binding | + | 0.6817 | 68.17% |
| Aromatase binding | + | 0.5708 | 57.08% |
| PPAR gamma | - | 0.6174 | 61.74% |
| Honey bee toxicity | - | 0.8885 | 88.85% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9505 | 95.05% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.67% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.56% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.10% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.69% | 95.89% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.41% | 86.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.30% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684487 |
| LOTUS | LTS0227725 |
| wikiData | Q105211376 |