N-[(2R,3R,4R,5S,6R)-2-[2-[(3S,4aR,5R,6aR,7R,9aR,9bS)-7-[(2S,4aS,8aS)-2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-6-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-3-yl]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
| Internal ID | bb6caa5f-2ef7-449b-9576-3e954e9ef06f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | N-[(2R,3R,4R,5S,6R)-2-[2-[(3S,4aR,5R,6aR,7R,9aR,9bS)-7-[(2S,4aS,8aS)-2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-6-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-3-yl]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H78N2O15/c1-23(51)48-34-38(56)36(54)28(21-50)59-41(34)63-44(5,6)32-16-18-46(8)30-13-12-26(47(30,9)20-27(53)40(46)62-32)25-11-14-33-45(7,19-25)17-15-31(61-33)43(3,4)64-42-35(49-24(2)52)39(57)37(55)29(60-42)22-58-10/h19,26-42,50,53-57H,11-18,20-22H2,1-10H3,(H,48,51)(H,49,52)/t26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,45+,46+,47-/m1/s1 |
| InChI Key | NLFUQHCGODFTIB-MXTGGHJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H78N2O15 |
| Molecular Weight | 911.10 g/mol |
| Exact Mass | 910.54021979 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of N-[(2R,3R,4R,5S,6R)-2-[2-[(3S,4aR,5R,6aR,7R,9aR,9bS)-7-[(2S,4aS,8aS)-2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-6-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-3-yl]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/3bd5a030-858e-11ee-b043-9b6625797703.jpg "2D Structure of N-[(2R,3R,4R,5S,6R)-2-[2-[(3S,4aR,5R,6aR,7R,9aR,9bS)-7-[(2S,4aS,8aS)-2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypropan-2-yl]-4a-methyl-2,3,4,7,8,8a-hexahydrochromen-6-yl]-5-hydroxy-6a,9b-dimethyl-1,2,3,4a,5,6,7,8,9,9a-decahydrocyclopenta[f]chromen-3-yl]propan-2-yloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5604 | 56.04% |
| Caco-2 | - | 0.8690 | 86.90% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7006 | 70.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7864 | 78.64% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9066 | 90.66% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | + | 0.7505 | 75.05% |
| P-glycoprotein substrate | + | 0.6518 | 65.18% |
| CYP3A4 substrate | + | 0.7302 | 73.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8711 | 87.11% |
| CYP3A4 inhibition | - | 0.8707 | 87.07% |
| CYP2C9 inhibition | - | 0.8343 | 83.43% |
| CYP2C19 inhibition | - | 0.8627 | 86.27% |
| CYP2D6 inhibition | - | 0.9325 | 93.25% |
| CYP1A2 inhibition | - | 0.8880 | 88.80% |
| CYP2C8 inhibition | + | 0.6509 | 65.09% |
| CYP inhibitory promiscuity | - | 0.9292 | 92.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5626 | 56.26% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9036 | 90.36% |
| Skin irritation | - | 0.7353 | 73.53% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7521 | 75.21% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5880 | 58.80% |
| skin sensitisation | - | 0.8501 | 85.01% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5797 | 57.97% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | + | 0.8007 | 80.07% |
| Androgen receptor binding | + | 0.7550 | 75.50% |
| Thyroid receptor binding | + | 0.5600 | 56.00% |
| Glucocorticoid receptor binding | + | 0.7736 | 77.36% |
| Aromatase binding | + | 0.6505 | 65.05% |
| PPAR gamma | + | 0.8180 | 81.80% |
| Honey bee toxicity | - | 0.7260 | 72.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8552 | 85.52% |
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 | 99.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.20% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.66% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.14% | 96.61% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.14% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.66% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.00% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 87.81% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.78% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.20% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.96% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.20% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.02% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.86% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.20% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.14% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.83% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.78% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.47% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.02% | 95.83% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.89% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.02% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24894984 |
| LOTUS | LTS0200582 |
| wikiData | Q105181311 |