(2S,3R,4R,5Z,7R)-7-chloro-3-[(2S,4R,5S,6R)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-[(1Z,3E,5E,7Z,10Z)-trideca-1,3,5,7,10-pentaenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one
| Internal ID | 2a51980d-065d-4e03-905a-ff02121bc28a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2S,3R,4R,5Z,7R)-7-chloro-3-[(2S,4R,5S,6R)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-[(1Z,3E,5E,7Z,10Z)-trideca-1,3,5,7,10-pentaenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H49ClO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-27-34(25(36)18-16-24(35)17-19-29(38)43-27)45-31-21-28(33(40)23(3)42-31)44-30-20-26(37)32(39)22(2)41-30/h5-6,8-16,18,22-28,30-34,36-37,39-40H,4,7,17,19-21H2,1-3H3/b6-5-,9-8-,11-10+,13-12+,15-14-,18-16-/t22-,23-,24+,25-,26-,27+,28-,30+,31+,32+,33+,34-/m1/s1 |
| InChI Key | GDQPRQAUJLOCAG-OOHLCVPFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H49ClO10 |
| Molecular Weight | 653.20 g/mol |
| Exact Mass | 652.3014254 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5Z,7R)-7-chloro-3-[(2S,4R,5S,6R)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-[(1Z,3E,5E,7Z,10Z)-trideca-1,3,5,7,10-pentaenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/3c07bd00-8114-11ee-b886-99f0c495096f.jpg "2D Structure of (2S,3R,4R,5Z,7R)-7-chloro-3-[(2S,4R,5S,6R)-4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-2-[(1Z,3E,5E,7Z,10Z)-trideca-1,3,5,7,10-pentaenyl]-2,3,4,7,8,9-hexahydrooxecin-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9258 | 92.58% |
| Caco-2 | - | 0.8604 | 86.04% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7613 | 76.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7976 | 79.76% |
| OATP1B3 inhibitior | + | 0.8412 | 84.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9731 | 97.31% |
| P-glycoprotein inhibitior | + | 0.6489 | 64.89% |
| P-glycoprotein substrate | + | 0.5725 | 57.25% |
| CYP3A4 substrate | + | 0.6791 | 67.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8885 | 88.85% |
| CYP3A4 inhibition | - | 0.8634 | 86.34% |
| CYP2C9 inhibition | - | 0.8802 | 88.02% |
| CYP2C19 inhibition | - | 0.8220 | 82.20% |
| CYP2D6 inhibition | - | 0.9096 | 90.96% |
| CYP1A2 inhibition | - | 0.8750 | 87.50% |
| CYP2C8 inhibition | - | 0.5865 | 58.65% |
| CYP inhibitory promiscuity | - | 0.8872 | 88.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8577 | 85.77% |
| Carcinogenicity (trinary) | Non-required | 0.5291 | 52.91% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8880 | 88.80% |
| Micronuclear | - | 0.8126 | 81.26% |
| Hepatotoxicity | + | 0.6301 | 63.01% |
| skin sensitisation | - | 0.8335 | 83.35% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7512 | 75.12% |
| Acute Oral Toxicity (c) | III | 0.5470 | 54.70% |
| Estrogen receptor binding | + | 0.7339 | 73.39% |
| Androgen receptor binding | - | 0.5798 | 57.98% |
| Thyroid receptor binding | - | 0.5212 | 52.12% |
| Glucocorticoid receptor binding | + | 0.6238 | 62.38% |
| Aromatase binding | - | 0.5451 | 54.51% |
| PPAR gamma | + | 0.6860 | 68.60% |
| Honey bee toxicity | - | 0.7198 | 71.98% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5042 | 50.42% |
| Fish aquatic toxicity | + | 0.9580 | 95.80% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.86% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.13% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.67% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.29% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.61% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.77% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.42% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162976958 |
| LOTUS | LTS0100872 |
| wikiData | Q105006884 |