1alpha,15-Dihydroxymarasmene
| Internal ID | 3d0cfa5c-8e62-4d5c-bc40-0f3be6f984fb |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | (1R,2S,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,9-13,16-17H,4-7H2,1-2H3/t9-,10-,11+,12+,13?,15-/m0/s1 |
| InChI Key | HLFAYJASJWZZCH-USBNRDFKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEBI:174501 |
| (1R,2S,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-2,14-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.7077 | 70.77% |
| Blood Brain Barrier | - | 0.5645 | 56.45% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7452 | 74.52% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8304 | 83.04% |
| P-glycoprotein inhibitior | - | 0.8885 | 88.85% |
| P-glycoprotein substrate | - | 0.8212 | 82.12% |
| CYP3A4 substrate | + | 0.6022 | 60.22% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.9293 | 92.93% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | - | 0.9007 | 90.07% |
| CYP2D6 inhibition | - | 0.8686 | 86.86% |
| CYP1A2 inhibition | - | 0.8589 | 85.89% |
| CYP2C8 inhibition | - | 0.6970 | 69.70% |
| CYP inhibitory promiscuity | - | 0.8453 | 84.53% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4973 | 49.73% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | - | 0.6699 | 66.99% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4161 | 41.61% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8256 | 82.56% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5978 | 59.78% |
| Acute Oral Toxicity (c) | III | 0.5318 | 53.18% |
| Estrogen receptor binding | - | 0.6291 | 62.91% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6489 | 64.89% |
| Glucocorticoid receptor binding | - | 0.7453 | 74.53% |
| Aromatase binding | - | 0.6896 | 68.96% |
| PPAR gamma | - | 0.5685 | 56.85% |
| Honey bee toxicity | - | 0.8527 | 85.27% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.11% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.07% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.33% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.94% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.74% | 97.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.14% | 90.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.19% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.62% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.05% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14433059 |
| LOTUS | LTS0131969 |
| wikiData | Q77514830 |