5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
| Internal ID | 3484905b-a908-45d7-a1e4-a21873aade42 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates |
| IUPAC Name | 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)C)C)C(=O)O |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)C(=O)O)O)O)OC6C(C(C(C(O6)CO)O)O)NC(=O)C)C)C)C(=O)O |
| InChI | InChI=1S/C45H71NO14/c1-21(2)22(3)10-11-23(4)25-15-19-45(41(55)56)27-12-13-29-42(6,7)30(16-17-43(29,8)26(27)14-18-44(25,45)9)58-40-37(35(52)34(51)36(59-40)38(53)54)60-39-31(46-24(5)48)33(50)32(49)28(20-47)57-39/h21,23,25,28-37,39-40,47,49-52H,3,10-20H2,1-2,4-9H3,(H,46,48)(H,53,54)(H,55,56) |
| InChI Key | CJRHQSVFLRQTFX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H71NO14 |
| Molecular Weight | 850.00 g/mol |
| Exact Mass | 849.48745594 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9314cc30-86fe-11ee-9e02-49b7132361ee.jpg "2D Structure of 5-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[14-carboxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6130 | 61.30% |
| Caco-2 | - | 0.8742 | 87.42% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7260 | 72.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7195 | 71.95% |
| OATP1B3 inhibitior | + | 0.8814 | 88.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8026 | 80.26% |
| BSEP inhibitior | + | 0.8349 | 83.49% |
| P-glycoprotein inhibitior | + | 0.7573 | 75.73% |
| P-glycoprotein substrate | + | 0.5894 | 58.94% |
| CYP3A4 substrate | + | 0.7318 | 73.18% |
| CYP2C9 substrate | - | 0.8140 | 81.40% |
| CYP2D6 substrate | - | 0.8740 | 87.40% |
| CYP3A4 inhibition | - | 0.8650 | 86.50% |
| CYP2C9 inhibition | - | 0.8441 | 84.41% |
| CYP2C19 inhibition | - | 0.8724 | 87.24% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.8739 | 87.39% |
| CYP2C8 inhibition | + | 0.7560 | 75.60% |
| CYP inhibitory promiscuity | - | 0.7644 | 76.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5365 | 53.65% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.6984 | 69.84% |
| Skin corrosion | - | 0.9261 | 92.61% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7143 | 71.43% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6052 | 60.52% |
| skin sensitisation | - | 0.8537 | 85.37% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4745 | 47.45% |
| Acute Oral Toxicity (c) | III | 0.6700 | 67.00% |
| Estrogen receptor binding | + | 0.8373 | 83.73% |
| Androgen receptor binding | + | 0.7547 | 75.47% |
| Thyroid receptor binding | - | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | + | 0.7458 | 74.58% |
| Aromatase binding | + | 0.6752 | 67.52% |
| PPAR gamma | + | 0.7923 | 79.23% |
| Honey bee toxicity | - | 0.6424 | 64.24% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9774 | 97.74% |
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 | 99.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.61% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.80% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.25% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.84% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.90% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.72% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.21% | 94.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.92% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.03% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.55% | 89.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.51% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.69% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.68% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.41% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.08% | 93.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.01% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.38% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.03% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.81% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.68% | 97.36% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.87% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.50% | 100.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.45% | 82.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.92% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.21% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.95% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.49% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163066228 |
| LOTUS | LTS0244039 |
| wikiData | Q103817789 |