13-Hydroxy-marasm-7(8)-en-5-methoxy gamma-acetal
| Internal ID | 079c2ab6-3cea-4165-a2fd-cd0d862e2088 |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | (1S,3R,4S,8S,13S)-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridec-9-ene |
| SMILES (Canonical) | CC1(CC2C=C3COC(C34CC4(C2C1)C)OC)C |
| SMILES (Isomeric) | C[C@]12C[C@]13[C@H](OCC3=C[C@H]4[C@@H]2CC(C4)(C)C)OC |
| InChI | InChI=1S/C16H24O2/c1-14(2)6-10-5-11-8-18-13(17-4)16(11)9-15(16,3)12(10)7-14/h5,10,12-13H,6-9H2,1-4H3/t10-,12+,13+,15-,16+/m1/s1 |
| InChI Key | OTTPPWWZWUBHFV-BEYOIGNWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H24O2 |
| Molecular Weight | 248.36 g/mol |
| Exact Mass | 248.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7991 | 79.91% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4630 | 46.30% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7446 | 74.46% |
| P-glycoprotein inhibitior | - | 0.8502 | 85.02% |
| P-glycoprotein substrate | - | 0.8468 | 84.68% |
| CYP3A4 substrate | + | 0.5784 | 57.84% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.7740 | 77.40% |
| CYP3A4 inhibition | - | 0.8525 | 85.25% |
| CYP2C9 inhibition | - | 0.7290 | 72.90% |
| CYP2C19 inhibition | - | 0.5710 | 57.10% |
| CYP2D6 inhibition | - | 0.8991 | 89.91% |
| CYP1A2 inhibition | - | 0.5806 | 58.06% |
| CYP2C8 inhibition | - | 0.5769 | 57.69% |
| CYP inhibitory promiscuity | - | 0.7254 | 72.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8624 | 86.24% |
| Carcinogenicity (trinary) | Non-required | 0.5570 | 55.70% |
| Eye corrosion | - | 0.9571 | 95.71% |
| Eye irritation | - | 0.8689 | 86.89% |
| Skin irritation | - | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9605 | 96.05% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4159 | 41.59% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5184 | 51.84% |
| skin sensitisation | - | 0.5799 | 57.99% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6359 | 63.59% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6096 | 60.96% |
| Thyroid receptor binding | - | 0.5060 | 50.60% |
| Glucocorticoid receptor binding | - | 0.4886 | 48.86% |
| Aromatase binding | + | 0.5482 | 54.82% |
| PPAR gamma | - | 0.6411 | 64.11% |
| Honey bee toxicity | - | 0.7777 | 77.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9907 | 99.07% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.46% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.92% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.35% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.18% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.02% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.54% | 97.25% |
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 | 16091469 |
| LOTUS | LTS0186923 |
| wikiData | Q75057910 |