(3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-hydroxy-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 | 1d4ef7e4-6c8f-40da-b5cc-b8281af278f2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-hydroxy-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/C49H61ClO16/c1-23-22-49-28(19-30(23)44(55)56)12-9-7-6-8-11-27-15-16-29-31(48(27,5)47(59)65-42(43(49)54)46(58)66-49)13-10-14-35(29)62-37-20-34(52)41(26(4)61-37)64-38-21-36(40(53)25(3)60-38)63-45(57)39-24(2)32(50)17-18-33(39)51/h9,12,15-19,23,25-29,31,34-38,40-41,51-53,58H,6-8,10-11,13-14,20-22H2,1-5H3,(H,55,56)/b12-9-/t23-,25-,26-,27-,28-,29+,31-,34-,35+,36-,37+,38+,40-,41-,48-,49?/m1/s1 |
| InChI Key | ASSVRUSBTMSZLM-LVNKRDKJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H61ClO16 |
| Molecular Weight | 941.40 g/mol |
| Exact Mass | 940.3648135 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.66 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-hydroxy-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/f34628d0-8524-11ee-ad49-a33037965127.jpg "2D Structure of (3R,6R,7Z,13R,16S,17S,21R,22R)-17-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-(3-chloro-6-hydroxy-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 | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8131 | 81.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7907 | 79.07% |
| OATP1B3 inhibitior | - | 0.2655 | 26.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein substrate | + | 0.7555 | 75.55% |
| CYP3A4 substrate | + | 0.7557 | 75.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8767 | 87.67% |
| CYP3A4 inhibition | - | 0.7703 | 77.03% |
| CYP2C9 inhibition | - | 0.6875 | 68.75% |
| CYP2C19 inhibition | - | 0.7367 | 73.67% |
| CYP2D6 inhibition | - | 0.8529 | 85.29% |
| CYP1A2 inhibition | - | 0.5182 | 51.82% |
| CYP2C8 inhibition | + | 0.8007 | 80.07% |
| CYP inhibitory promiscuity | - | 0.7875 | 78.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Danger | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.6196 | 61.96% |
| Skin corrosion | - | 0.9145 | 91.45% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6843 | 68.43% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6989 | 69.89% |
| Acute Oral Toxicity (c) | III | 0.3300 | 33.00% |
| Estrogen receptor binding | + | 0.8479 | 84.79% |
| Androgen receptor binding | + | 0.7474 | 74.74% |
| Thyroid receptor binding | + | 0.5681 | 56.81% |
| Glucocorticoid receptor binding | + | 0.7412 | 74.12% |
| Aromatase binding | + | 0.5611 | 56.11% |
| PPAR gamma | + | 0.7851 | 78.51% |
| Honey bee toxicity | - | 0.6475 | 64.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5551 | 55.51% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.44% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 95.45% | 83.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.65% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.28% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.83% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.13% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.01% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.68% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.60% | 99.15% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 87.84% | 97.53% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.20% | 92.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.66% | 94.08% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.46% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.77% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.75% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.29% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.89% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.96% | 100.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.59% | 95.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.88% | 96.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.69% | 95.89% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.86% | 87.67% |
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 | 6444020 |
| LOTUS | LTS0250300 |
| wikiData | Q105100081 |