Tomophagusin H
| Internal ID | 86002b4d-c925-4627-b9f6-1f09bf28ad76 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2S,9R,13R,16R,17R)-2-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),3-dien-6-one |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC4=C3CCC5C(=CCC(=O)OC5(C)C)C4O)C)C |
| SMILES (Isomeric) | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5C(=CCC(=O)OC5(C)C)[C@@H]4O)C)C |
| InChI | InChI=1S/C30H42O5/c1-17-7-11-24(34-27(17)33)18(2)21-14-16-30(6)23-10-9-22-19(8-12-25(31)35-28(22,3)4)26(32)20(23)13-15-29(21,30)5/h7-8,18,21-22,24,26,32H,9-16H2,1-6H3/t18-,21+,22+,24-,26-,29+,30-/m0/s1 |
| InChI Key | HUIVYPKBJJNRAA-ZMFCEPPBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.6216 | 62.16% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8650 | 86.50% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.8464 | 84.64% |
| OATP1B3 inhibitior | + | 0.7918 | 79.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5647 | 56.47% |
| BSEP inhibitior | + | 0.8889 | 88.89% |
| P-glycoprotein inhibitior | + | 0.7975 | 79.75% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.7000 | 70.00% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.8683 | 86.83% |
| CYP2C9 inhibition | - | 0.8697 | 86.97% |
| CYP2C19 inhibition | - | 0.9346 | 93.46% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.7514 | 75.14% |
| CYP2C8 inhibition | + | 0.5409 | 54.09% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6456 | 64.56% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | + | 0.5434 | 54.34% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6964 | 69.64% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7141 | 71.41% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7548 | 75.48% |
| Acute Oral Toxicity (c) | III | 0.5331 | 53.31% |
| Estrogen receptor binding | + | 0.7798 | 77.98% |
| Androgen receptor binding | + | 0.7543 | 75.43% |
| Thyroid receptor binding | + | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | + | 0.8400 | 84.00% |
| Aromatase binding | + | 0.8015 | 80.15% |
| PPAR gamma | + | 0.6255 | 62.55% |
| Honey bee toxicity | - | 0.7501 | 75.01% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 96.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.06% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.50% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.38% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.42% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.05% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.59% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.49% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.93% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.38% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.17% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.61% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.91% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.10% | 96.77% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.67% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.42% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.00% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 80.00% | 97.50% |
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 | 145720871 |
| LOTUS | LTS0162371 |
| wikiData | Q105033804 |