3-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
| Internal ID | 1efd2f1d-282c-4ea1-8b8d-73a94fec6a7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H81NO16/c1-24(11-12-25(2)46(4,5)6)27-16-20-50(45(60)61)29-13-14-33-47(7,8)34(17-18-48(33,9)28(29)15-19-49(27,50)10)65-44-41(67-42-35(51-26(3)53)38(58)37(57)32(21-52)64-42)40(31(55)23-63-44)66-43-39(59)36(56)30(54)22-62-43/h24,27,30-44,52,54-59H,2,11-23H2,1,3-10H3,(H,51,53)(H,60,61) |
| InChI Key | ZZZXFLFNSDOOJJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H81NO16 |
| Molecular Weight | 952.20 g/mol |
| Exact Mass | 951.55553550 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 3-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2cc93650-856e-11ee-b59c-2f16b4825122.jpg "2D Structure of 3-[3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5891 | 58.91% |
| Caco-2 | - | 0.8744 | 87.44% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7036 | 70.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7282 | 72.82% |
| OATP1B3 inhibitior | + | 0.8984 | 89.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8526 | 85.26% |
| BSEP inhibitior | + | 0.9018 | 90.18% |
| P-glycoprotein inhibitior | + | 0.7539 | 75.39% |
| P-glycoprotein substrate | + | 0.6606 | 66.06% |
| CYP3A4 substrate | + | 0.7470 | 74.70% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.8740 | 87.40% |
| CYP3A4 inhibition | - | 0.8451 | 84.51% |
| CYP2C9 inhibition | - | 0.8651 | 86.51% |
| CYP2C19 inhibition | - | 0.8771 | 87.71% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.8912 | 89.12% |
| CYP2C8 inhibition | + | 0.7425 | 74.25% |
| CYP inhibitory promiscuity | - | 0.8431 | 84.31% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5032 | 50.32% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | - | 0.6976 | 69.76% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.5978 | 59.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7127 | 71.27% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8508 | 85.08% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6650 | 66.50% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | + | 0.8203 | 82.03% |
| Androgen receptor binding | + | 0.7558 | 75.58% |
| Thyroid receptor binding | - | 0.5082 | 50.82% |
| Glucocorticoid receptor binding | + | 0.7423 | 74.23% |
| Aromatase binding | + | 0.6583 | 65.83% |
| PPAR gamma | + | 0.7895 | 78.95% |
| Honey bee toxicity | - | 0.6468 | 64.68% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 98.60% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.72% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.31% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.66% | 95.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.20% | 96.61% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.11% | 96.90% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.76% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.17% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 88.71% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.51% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.43% | 97.14% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.97% | 92.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.84% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.73% | 95.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.55% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.37% | 94.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.35% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.08% | 89.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.96% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.38% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.96% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.79% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.03% | 95.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.85% | 98.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.81% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.18% | 82.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.03% | 94.00% |
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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| PubChem | 75069695 |
| LOTUS | LTS0214640 |
| wikiData | Q105387231 |