5-Hydroxy-9-[3-(5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl)-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione
| Internal ID | 1b8aaf69-6b82-4e8a-b82f-ec239eccab13 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | 5-hydroxy-9-[3-(5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl)-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H44O15/c1-17-6-8-22(35)15-24(31(42)48-20(4)26(37)10-12-29(40)45-17)34(28(39)14-19(3)47-33(34)44)25-16-23(36)9-7-18(2)46-30(41)13-11-27(38)21(5)49-32(25)43/h10-13,17-21,24-27,37-38H,6-9,14-16H2,1-5H3 |
| InChI Key | WPPOFQTZLGPDIZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H44O15 |
| Molecular Weight | 692.70 g/mol |
| Exact Mass | 692.26802069 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 5-Hydroxy-9-[3-(5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl)-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione](https://plantaedb.com/storage/docs/compounds/2023/11/32278190-85a3-11ee-9cd2-39190cd8bf22.jpg "2D Structure of 5-Hydroxy-9-[3-(5-hydroxy-6,14-dimethyl-2,8,11-trioxo-1,7-dioxacyclotetradec-3-en-9-yl)-6-methyl-2,4-dioxooxan-3-yl]-6,14-dimethyl-1,7-dioxacyclotetradec-3-ene-2,8,11-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9264 | 92.64% |
| Caco-2 | - | 0.8336 | 83.36% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7965 | 79.65% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9036 | 90.36% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9466 | 94.66% |
| P-glycoprotein inhibitior | + | 0.8065 | 80.65% |
| P-glycoprotein substrate | - | 0.6351 | 63.51% |
| CYP3A4 substrate | + | 0.5895 | 58.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9073 | 90.73% |
| CYP3A4 inhibition | - | 0.8709 | 87.09% |
| CYP2C9 inhibition | - | 0.9646 | 96.46% |
| CYP2C19 inhibition | - | 0.9655 | 96.55% |
| CYP2D6 inhibition | - | 0.9656 | 96.56% |
| CYP1A2 inhibition | - | 0.8577 | 85.77% |
| CYP2C8 inhibition | - | 0.9020 | 90.20% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6321 | 63.21% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | - | 0.5807 | 58.07% |
| Skin corrosion | - | 0.8932 | 89.32% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4376 | 43.76% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | - | 0.8566 | 85.66% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5608 | 56.08% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6257 | 62.57% |
| Acute Oral Toxicity (c) | III | 0.5123 | 51.23% |
| Estrogen receptor binding | + | 0.7913 | 79.13% |
| Androgen receptor binding | + | 0.6697 | 66.97% |
| Thyroid receptor binding | + | 0.5192 | 51.92% |
| Glucocorticoid receptor binding | + | 0.8175 | 81.75% |
| Aromatase binding | + | 0.6044 | 60.44% |
| PPAR gamma | + | 0.7243 | 72.43% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9411 | 94.11% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.71% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.56% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.36% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.74% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.89% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.87% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.63% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.77% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.17% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.00% | 96.43% |
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 | 162822126 |
| LOTUS | LTS0271159 |
| wikiData | Q104200503 |