10,17-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-14,18-dioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-ene-2,7,15,19-tetrone
| Internal ID | 52815aed-b4e4-4536-864d-3391815623e7 |
| Taxonomy | Organoheterocyclic compounds > Furopyrans |
| IUPAC Name | 10,17-dihydroxy-13-(methoxymethyl)-8,12-dimethyl-14,18-dioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-ene-2,7,15,19-tetrone |
| SMILES (Canonical) | CC12CC(C3=C(C1CCC2=O)C(=O)C45C3(C(OC(=O)C4C(OC5=O)O)COC)C)O |
| SMILES (Isomeric) | CC12CC(C3=C(C1CCC2=O)C(=O)C45C3(C(OC(=O)C4C(OC5=O)O)COC)C)O |
| InChI | InChI=1S/C21H24O9/c1-19-6-9(22)13-12(8(19)4-5-10(19)23)15(24)21-14(17(26)30-18(21)27)16(25)29-11(7-28-3)20(13,21)2/h8-9,11,14,17,22,26H,4-7H2,1-3H3 |
| InChI Key | DCMTVAMADGPMEE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O9 |
| Molecular Weight | 420.40 g/mol |
| Exact Mass | 420.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.33 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10,17-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-14,18-dioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-ene-2,7,15,19-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/0ecf0f90-854f-11ee-ad35-75b22c0784fc.jpg "2D Structure of 10,17-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-14,18-dioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadec-3(11)-ene-2,7,15,19-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.5659 | 56.59% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8324 | 83.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8825 | 88.25% |
| OATP1B3 inhibitior | + | 0.9726 | 97.26% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5771 | 57.71% |
| BSEP inhibitior | - | 0.6969 | 69.69% |
| P-glycoprotein inhibitior | - | 0.6031 | 60.31% |
| P-glycoprotein substrate | - | 0.5425 | 54.25% |
| CYP3A4 substrate | + | 0.6537 | 65.37% |
| CYP2C9 substrate | - | 0.8132 | 81.32% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.6829 | 68.29% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.9694 | 96.94% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9343 | 93.43% |
| CYP2C8 inhibition | + | 0.4653 | 46.53% |
| CYP inhibitory promiscuity | - | 0.9611 | 96.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.5121 | 51.21% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9382 | 93.82% |
| Skin irritation | + | 0.5491 | 54.91% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | + | 0.5009 | 50.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6660 | 66.60% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6357 | 63.57% |
| skin sensitisation | - | 0.8893 | 88.93% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7547 | 75.47% |
| Acute Oral Toxicity (c) | I | 0.7328 | 73.28% |
| Estrogen receptor binding | + | 0.7064 | 70.64% |
| Androgen receptor binding | + | 0.6990 | 69.90% |
| Thyroid receptor binding | - | 0.6098 | 60.98% |
| Glucocorticoid receptor binding | + | 0.7057 | 70.57% |
| Aromatase binding | + | 0.5814 | 58.14% |
| PPAR gamma | + | 0.5306 | 53.06% |
| Honey bee toxicity | - | 0.6680 | 66.80% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.9425 | 94.25% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.21% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.15% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.99% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.99% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.88% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.89% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.58% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.57% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.65% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.50% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.58% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.55% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.16% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 | 162997249 |
| LOTUS | LTS0262103 |
| wikiData | Q103818270 |