7-[5-[8-[[2-[2,4-Dihydroxy-6-(5-hydroxypenta-1,3-dienyl)-5,5-dimethyl-3-(2-phenylacetyl)oxyoxan-2-yl]-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
| Internal ID | 706666f8-7e53-4c93-be10-fec2c483b086 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | 7-[5-[8-[[2-[2,4-dihydroxy-6-(5-hydroxypenta-1,3-dienyl)-5,5-dimethyl-3-(2-phenylacetyl)oxyoxan-2-yl]-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C65H95NO22/c1-38(58(79-11)39(2)47-33-45(68)46(84-47)27-18-12-13-20-29-52(69)70)24-21-22-30-66-63(74)44(65(75)62(85-53(71)32-43-25-16-14-17-26-43)61(73)64(6,7)51(88-65)28-19-15-23-31-67)37-80-54-35-49(77-9)59(41(4)82-54)87-56-36-50(78-10)60(42(5)83-56)86-55-34-48(76-8)57(72)40(3)81-55/h12-29,39-42,44-51,54-62,67-68,72-73,75H,30-37H2,1-11H3,(H,66,74)(H,69,70) |
| InChI Key | VNFGTTTVTHAILI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C65H95NO22 |
| Molecular Weight | 1242.40 g/mol |
| Exact Mass | 1241.63457366 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of 7-[5-[8-[[2-[2,4-Dihydroxy-6-(5-hydroxypenta-1,3-dienyl)-5,5-dimethyl-3-(2-phenylacetyl)oxyoxan-2-yl]-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e803dea0-8504-11ee-b5a1-01c2b5dd5879.jpg "2D Structure of 7-[5-[8-[[2-[2,4-Dihydroxy-6-(5-hydroxypenta-1,3-dienyl)-5,5-dimethyl-3-(2-phenylacetyl)oxyoxan-2-yl]-3-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxypropanoyl]amino]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7810 | 78.10% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7108 | 71.08% |
| OATP2B1 inhibitior | - | 0.8649 | 86.49% |
| OATP1B1 inhibitior | + | 0.8144 | 81.44% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9796 | 97.96% |
| P-glycoprotein inhibitior | + | 0.7453 | 74.53% |
| P-glycoprotein substrate | + | 0.8430 | 84.30% |
| CYP3A4 substrate | + | 0.7477 | 74.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.7812 | 78.12% |
| CYP2C9 inhibition | - | 0.8334 | 83.34% |
| CYP2C19 inhibition | - | 0.8308 | 83.08% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.8145 | 81.45% |
| CYP2C8 inhibition | + | 0.8015 | 80.15% |
| CYP inhibitory promiscuity | - | 0.7976 | 79.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5512 | 55.12% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.8979 | 89.79% |
| Skin irritation | - | 0.7655 | 76.55% |
| Skin corrosion | - | 0.9358 | 93.58% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7688 | 76.88% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6197 | 61.97% |
| skin sensitisation | - | 0.8219 | 82.19% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7549 | 75.49% |
| Acute Oral Toxicity (c) | III | 0.6049 | 60.49% |
| Estrogen receptor binding | + | 0.7653 | 76.53% |
| Androgen receptor binding | + | 0.7325 | 73.25% |
| Thyroid receptor binding | + | 0.7015 | 70.15% |
| Glucocorticoid receptor binding | + | 0.8153 | 81.53% |
| Aromatase binding | + | 0.6182 | 61.82% |
| PPAR gamma | + | 0.8332 | 83.32% |
| Honey bee toxicity | - | 0.6074 | 60.74% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8524 | 85.24% |
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 | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.64% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.25% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.49% | 95.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 94.25% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.71% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.81% | 95.89% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 91.57% | 88.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.34% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 89.95% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.49% | 97.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.44% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.65% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.27% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.96% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.70% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.63% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.55% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.18% | 94.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.28% | 94.97% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.33% | 97.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.98% | 93.00% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.26% | 87.16% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.22% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.19% | 90.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.14% | 97.53% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.84% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.41% | 98.57% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.30% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.29% | 93.03% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.17% | 83.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.07% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.06% | 100.00% |
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 | 75954449 |
| LOTUS | LTS0054441 |
| wikiData | Q104199616 |