3alpha,15-Dihydroxymarasmene
| Internal ID | 69ead154-91a2-4c47-ba83-1865cd7e82c8 |
| Taxonomy | Organoheterocyclic compounds > Furofurans |
| IUPAC Name | 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-4,14-diol |
| SMILES (Canonical) | CC1(C(CCC23C1CC=C4C2C(OC4)OC3O)O)C |
| SMILES (Isomeric) | CC1(C(CCC23C1CC=C4C2C(OC4)OC3O)O)C |
| InChI | InChI=1S/C15H22O4/c1-14(2)9-4-3-8-7-18-12-11(8)15(9,13(17)19-12)6-5-10(14)16/h3,9-13,16-17H,4-7H2,1-2H3 |
| InChI Key | INMDHOFDLKYMSO-UHFFFAOYSA-N |
| Popularity | 0 references 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 |
| 3a,15-Dihydroxymarasmene |
| CHEBI:174504 |
| DTXSID601116672 |
| 3,4-Dimethyl-(1,2)Dithiolo(1,5-b)(1,2)dithiole-7-S(iv) |
| 5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-ene-4,14-diol |
| 124869-03-0 |
| 2H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-6,9-diol, 4,4a,5,6,7,8,10a,10b-octahydro-5,5-dimethyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.7118 | 71.18% |
| Blood Brain Barrier | + | 0.5355 | 53.55% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8246 | 82.46% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.8661 | 86.61% |
| P-glycoprotein inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein substrate | - | 0.8107 | 81.07% |
| CYP3A4 substrate | + | 0.5893 | 58.93% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.9242 | 92.42% |
| CYP2D6 inhibition | - | 0.9083 | 90.83% |
| CYP1A2 inhibition | - | 0.8502 | 85.02% |
| CYP2C8 inhibition | - | 0.7888 | 78.88% |
| CYP inhibitory promiscuity | - | 0.8721 | 87.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4224 | 42.24% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.5947 | 59.47% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5723 | 57.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3997 | 39.97% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8033 | 80.33% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5349 | 53.49% |
| Acute Oral Toxicity (c) | III | 0.4220 | 42.20% |
| Estrogen receptor binding | - | 0.6332 | 63.32% |
| Androgen receptor binding | + | 0.5942 | 59.42% |
| Thyroid receptor binding | + | 0.6292 | 62.92% |
| Glucocorticoid receptor binding | - | 0.6790 | 67.90% |
| Aromatase binding | - | 0.7488 | 74.88% |
| PPAR gamma | - | 0.5233 | 52.33% |
| Honey bee toxicity | - | 0.8406 | 84.06% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 | 95.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.89% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.57% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.48% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.66% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.88% | 94.75% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.39% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.24% | 89.00% |
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 | 14433060 |
| LOTUS | LTS0162406 |
| wikiData | Q105116284 |