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-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]phenanthrene-14-carboxylic acid
| Internal ID | 295bc502-3667-4c7c-ad3b-f9421d49d454 |
| 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-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]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H79NO16/c1-23(2)24(3)10-11-25(4)27-15-19-49(45(59)60)29-12-13-33-46(6,7)34(16-17-47(33,8)28(29)14-18-48(27,49)9)64-44-41(66-42-35(50-26(5)52)38(57)37(56)32(20-51)63-42)40(31(54)22-62-44)65-43-39(58)36(55)30(53)21-61-43/h23,25,27,30-44,51,53-58H,3,10-22H2,1-2,4-9H3,(H,50,52)(H,59,60) |
| InChI Key | CYVDFFDFHNSTJU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H79NO16 |
| Molecular Weight | 938.10 g/mol |
| Exact Mass | 937.53988543 g/mol |
| Topological Polar Surface Area (TPSA) | 263.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 14 |
| 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-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]phenanthrene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/43d00580-84ff-11ee-97fc-b75ebdfc30c8.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-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]phenanthrene-14-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5891 | 58.91% |
| Caco-2 | - | 0.8761 | 87.61% |
| 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 | + | 0.7255 | 72.55% |
| OATP1B3 inhibitior | + | 0.8984 | 89.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8526 | 85.26% |
| BSEP inhibitior | + | 0.8512 | 85.12% |
| P-glycoprotein inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein substrate | + | 0.6479 | 64.79% |
| CYP3A4 substrate | + | 0.7396 | 73.96% |
| 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 | + | 0.7356 | 73.56% |
| 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 | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.6976 | 69.76% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.5948 | 59.48% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7447 | 74.47% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8508 | 85.08% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5582 | 55.82% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | + | 0.8269 | 82.69% |
| Androgen receptor binding | + | 0.7519 | 75.19% |
| Thyroid receptor binding | - | 0.5101 | 51.01% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.6540 | 65.40% |
| PPAR gamma | + | 0.7908 | 79.08% |
| Honey bee toxicity | - | 0.6475 | 64.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 99.24% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.75% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.64% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.51% | 95.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.98% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.08% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.93% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.81% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.69% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.66% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.33% | 95.89% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 88.11% | 92.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.57% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 87.31% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.08% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.05% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.40% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.99% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.80% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.65% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.17% | 82.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.09% | 95.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.56% | 95.71% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.60% | 97.36% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.31% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.09% | 95.83% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.50% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.75% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.74% | 96.90% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.70% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.31% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.16% | 90.17% |
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 | 75069693 |
| LOTUS | LTS0261745 |
| wikiData | Q104972570 |