(1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[5-[4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-26-hydroxy-3,22-dimethyl-23,28-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25-tetraene-4-carboxylic acid
| Internal ID | 3d1d2e89-81ff-4c5b-9935-485fbe90595f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[5-[4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-26-hydroxy-3,22-dimethyl-23,28-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25-tetraene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H63ClO16/c1-24-23-50-29(20-31(24)45(55)56)13-10-8-7-9-12-28-16-17-30-32(49(28,5)48(59)66-43(44(50)54)47(58)67-50)14-11-15-35(30)63-38-21-34(52)42(27(4)62-38)65-39-22-37(41(53)26(3)61-39)64-46(57)40-25(2)33(51)18-19-36(40)60-6/h10,13,16-20,24,26-30,32,34-35,37-39,41-42,52-53,58H,7-9,11-12,14-15,21-23H2,1-6H3,(H,55,56)/b13-10+/t24-,26?,27?,28-,29-,30+,32-,34?,35+,37?,38?,39?,41?,42?,49-,50+/m1/s1 |
| InChI Key | YKURYCPWXGAEBG-QGQJXWSFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H63ClO16 |
| Molecular Weight | 955.50 g/mol |
| Exact Mass | 954.3804636 g/mol |
| Topological Polar Surface Area (TPSA) | 223.00 Ų |
| XlogP | 7.80 |
| Atomic LogP (AlogP) | 6.96 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[5-[4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-26-hydroxy-3,22-dimethyl-23,28-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25-tetraene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e18647c0-8729-11ee-8b42-2d4bc81f133c.jpg "2D Structure of (1S,3R,6R,7E,13R,16S,17S,21R,22R)-17-[5-[4-(3-chloro-6-methoxy-2-methylbenzoyl)oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-26-hydroxy-3,22-dimethyl-23,28-dioxo-24,27-dioxapentacyclo[23.2.1.01,6.013,22.016,21]octacosa-4,7,14,25-tetraene-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.8623 | 86.23% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7831 | 78.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7916 | 79.16% |
| OATP1B3 inhibitior | + | 0.8355 | 83.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.9689 | 96.89% |
| P-glycoprotein inhibitior | + | 0.7532 | 75.32% |
| P-glycoprotein substrate | + | 0.7813 | 78.13% |
| CYP3A4 substrate | + | 0.7596 | 75.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.7625 | 76.25% |
| CYP2C9 inhibition | - | 0.7202 | 72.02% |
| CYP2C19 inhibition | - | 0.7567 | 75.67% |
| CYP2D6 inhibition | - | 0.8595 | 85.95% |
| CYP1A2 inhibition | - | 0.5558 | 55.58% |
| CYP2C8 inhibition | + | 0.8152 | 81.52% |
| CYP inhibitory promiscuity | - | 0.8135 | 81.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Danger | 0.6015 | 60.15% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9040 | 90.40% |
| Skin irritation | - | 0.6530 | 65.30% |
| Skin corrosion | - | 0.9171 | 91.71% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6749 | 67.49% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8455 | 84.55% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7107 | 71.07% |
| Acute Oral Toxicity (c) | II | 0.3248 | 32.48% |
| Estrogen receptor binding | + | 0.8344 | 83.44% |
| Androgen receptor binding | + | 0.7455 | 74.55% |
| Thyroid receptor binding | + | 0.5968 | 59.68% |
| Glucocorticoid receptor binding | + | 0.7575 | 75.75% |
| Aromatase binding | + | 0.5747 | 57.47% |
| PPAR gamma | + | 0.7919 | 79.19% |
| Honey bee toxicity | - | 0.6395 | 63.95% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6104 | 61.04% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.80% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 94.50% | 83.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.14% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.62% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.61% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.24% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.42% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.37% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.76% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.11% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.09% | 97.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.04% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.55% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.63% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.77% | 92.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.38% | 94.08% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.09% | 95.78% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.94% | 92.94% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.86% | 95.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.62% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.75% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.54% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.22% | 96.90% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.21% | 96.00% |
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 | 6438432 |
| LOTUS | LTS0174237 |
| wikiData | Q105349903 |