(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione
| Internal ID | ea32b14b-467a-45bf-9ac2-748cce65396e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O7/c1-18(2)30-22(6)26(34)16-25(33)17-28-20(4)13-14-32(39-28)24(8)29(35)23(7)27(38-32)12-10-9-11-19(3)15-21(5)31(36)37-30/h9-11,13-14,18,20-25,27-30,33,35H,12,15-17H2,1-8H3/b10-9+,19-11+/t20-,21+,22-,23-,24-,25-,27+,28-,29-,30-,32-/m0/s1 |
| InChI Key | SQKCNIXFLDZYJK-ROSONOJOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H50O7 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione](https://plantaedb.com/storage/docs/compounds/2023/11/eb8910e0-7f57-11ee-937b-d31bf2e0b331.jpg "2D Structure of (1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9193 | 91.93% |
| Caco-2 | - | 0.7861 | 78.61% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7186 | 71.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8324 | 83.24% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8715 | 87.15% |
| P-glycoprotein inhibitior | + | 0.7046 | 70.46% |
| P-glycoprotein substrate | + | 0.5949 | 59.49% |
| CYP3A4 substrate | + | 0.6782 | 67.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8820 | 88.20% |
| CYP3A4 inhibition | - | 0.8071 | 80.71% |
| CYP2C9 inhibition | - | 0.8965 | 89.65% |
| CYP2C19 inhibition | - | 0.9001 | 90.01% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.9516 | 95.16% |
| CYP2C8 inhibition | - | 0.6345 | 63.45% |
| CYP inhibitory promiscuity | - | 0.9489 | 94.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.4768 | 47.68% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9526 | 95.26% |
| Skin irritation | - | 0.5234 | 52.34% |
| Skin corrosion | - | 0.8967 | 89.67% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5093 | 50.93% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.7226 | 72.26% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5160 | 51.60% |
| Acute Oral Toxicity (c) | III | 0.4537 | 45.37% |
| Estrogen receptor binding | + | 0.7568 | 75.68% |
| Androgen receptor binding | + | 0.7209 | 72.09% |
| Thyroid receptor binding | - | 0.5098 | 50.98% |
| Glucocorticoid receptor binding | + | 0.7421 | 74.21% |
| Aromatase binding | + | 0.5886 | 58.86% |
| PPAR gamma | + | 0.6488 | 64.88% |
| Honey bee toxicity | - | 0.6661 | 66.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 | 96.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.95% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.05% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.68% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.38% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.05% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.55% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.06% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.87% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.04% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.51% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.17% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.04% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.65% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.19% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.52% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.84% | 90.71% |
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 | 163186983 |
| LOTUS | LTS0106894 |
| wikiData | Q105258036 |