(10-Acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-dien-29-yl) acetate
| Internal ID | db56c032-7c3a-4379-8a85-ee25a207d734 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (10-acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-dien-29-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40O11/c1-17(32)30-9-6-5-7-23(34)41-21-14-22-31(37)15-20-26(42-22)29(28(21,31)4,11-10-27(20,3)36)16-38-24(35)13-19(8-12-39-30)25(30)40-18(2)33/h5,7,13,20-22,25-26,36-37H,6,8-12,14-16H2,1-4H3 |
| InChI Key | UPHJDFQLLYYANZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H40O11 |
| Molecular Weight | 588.60 g/mol |
| Exact Mass | 588.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (10-Acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-dien-29-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8fd211e0-8488-11ee-a83d-6f50872ff9bd.jpg "2D Structure of (10-Acetyl-1,22-dihydroxy-2,22-dimethyl-5,16-dioxo-4,11,17,25-tetraoxahexacyclo[21.3.1.13,26.110,14.02,19.019,24]nonacosa-6,14-dien-29-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9498 | 94.98% |
| Caco-2 | - | 0.8060 | 80.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8327 | 83.27% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6798 | 67.98% |
| BSEP inhibitior | + | 0.9650 | 96.50% |
| P-glycoprotein inhibitior | + | 0.7740 | 77.40% |
| P-glycoprotein substrate | + | 0.7210 | 72.10% |
| CYP3A4 substrate | + | 0.7195 | 71.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9059 | 90.59% |
| CYP3A4 inhibition | - | 0.9089 | 90.89% |
| CYP2C9 inhibition | - | 0.8894 | 88.94% |
| CYP2C19 inhibition | - | 0.9334 | 93.34% |
| CYP2D6 inhibition | - | 0.9564 | 95.64% |
| CYP1A2 inhibition | - | 0.8543 | 85.43% |
| CYP2C8 inhibition | + | 0.6087 | 60.87% |
| CYP inhibitory promiscuity | - | 0.9730 | 97.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5205 | 52.05% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9297 | 92.97% |
| Skin irritation | + | 0.5417 | 54.17% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5789 | 57.89% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.9084 | 90.84% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7558 | 75.58% |
| Acute Oral Toxicity (c) | I | 0.4098 | 40.98% |
| Estrogen receptor binding | + | 0.8345 | 83.45% |
| Androgen receptor binding | + | 0.7478 | 74.78% |
| Thyroid receptor binding | - | 0.5162 | 51.62% |
| Glucocorticoid receptor binding | + | 0.8264 | 82.64% |
| Aromatase binding | + | 0.7111 | 71.11% |
| PPAR gamma | + | 0.6657 | 66.57% |
| Honey bee toxicity | - | 0.6443 | 64.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 | 98.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.52% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.29% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.73% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.59% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.51% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.80% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.74% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.91% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.04% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.89% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.70% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.43% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.38% | 97.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.33% | 96.39% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.99% | 89.63% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.91% | 92.62% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.44% | 80.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.62% | 99.23% |
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 | 162933742 |
| LOTUS | LTS0236487 |
| wikiData | Q104198594 |