[(2S,4S,5R,6S,7S,10S,12S,13R,14S,15S)-12-acetyloxy-2,10-bis[(2R)-2-acetyloxypropyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadec-4-yl] acetate
| Internal ID | a0cfea05-5d91-4d06-b891-7acff3852569 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(2S,4S,5R,6S,7S,10S,12S,13R,14S,15S)-12-acetyloxy-2,10-bis[(2R)-2-acetyloxypropyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadec-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O14/c1-15(41-21(7)33)11-25-13-27(43-23(9)35)17(3)29(37)20(6)32(40)46-26(12-16(2)42-22(8)34)14-28(44-24(10)36)18(4)30(38)19(5)31(39)45-25/h15-20,25-30,37-38H,11-14H2,1-10H3/t15-,16-,17+,18+,19+,20+,25+,26+,27+,28+,29+,30+/m1/s1 |
| InChI Key | CRDXHRLAQBVBTF-OPEJCOERSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H52O14 |
| Molecular Weight | 660.70 g/mol |
| Exact Mass | 660.33570633 g/mol |
| Topological Polar Surface Area (TPSA) | 198.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2S,4S,5R,6S,7S,10S,12S,13R,14S,15S)-12-acetyloxy-2,10-bis[(2R)-2-acetyloxypropyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadec-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c6d52ee0-8127-11ee-8881-037e10c06818.jpg "2D Structure of [(2S,4S,5R,6S,7S,10S,12S,13R,14S,15S)-12-acetyloxy-2,10-bis[(2R)-2-acetyloxypropyl]-6,14-dihydroxy-5,7,13,15-tetramethyl-8,16-dioxo-1,9-dioxacyclohexadec-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7624 | 76.24% |
| Caco-2 | - | 0.8013 | 80.13% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7344 | 73.44% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9037 | 90.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5699 | 56.99% |
| P-glycoprotein inhibitior | + | 0.7648 | 76.48% |
| P-glycoprotein substrate | - | 0.6587 | 65.87% |
| CYP3A4 substrate | + | 0.5763 | 57.63% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.8598 | 85.98% |
| CYP2C9 inhibition | - | 0.8688 | 86.88% |
| CYP2C19 inhibition | - | 0.8990 | 89.90% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.9386 | 93.86% |
| CYP2C8 inhibition | - | 0.9406 | 94.06% |
| CYP inhibitory promiscuity | - | 0.9684 | 96.84% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8315 | 83.15% |
| Carcinogenicity (trinary) | Non-required | 0.6448 | 64.48% |
| Eye corrosion | - | 0.9362 | 93.62% |
| Eye irritation | - | 0.8858 | 88.58% |
| Skin irritation | - | 0.7847 | 78.47% |
| Skin corrosion | - | 0.9298 | 92.98% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5669 | 56.69% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5942 | 59.42% |
| skin sensitisation | - | 0.8770 | 87.70% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4666 | 46.66% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | + | 0.6790 | 67.90% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | + | 0.6628 | 66.28% |
| Aromatase binding | + | 0.6249 | 62.49% |
| PPAR gamma | + | 0.5867 | 58.67% |
| Honey bee toxicity | - | 0.7615 | 76.15% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7676 | 76.76% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.63% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.28% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.59% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.36% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.33% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.68% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.19% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101924651 |
| LOTUS | LTS0126785 |
| wikiData | Q104968488 |