[17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate
| Internal ID | 66627589-97a0-44e4-90a8-575e60967a71 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate |
| SMILES (Canonical) | CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)OC(=O)CC(C)(CC(=O)NC(CC5=CC=CC=C5)C(=O)OC)O)O)C)O)C)C |
| SMILES (Isomeric) | CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)OC(=O)CC(C)(CC(=O)NC(CC5=CC=CC=C5)C(=O)OC)O)O)C)O)C)C |
| InChI | InChI=1S/C46H71NO10/c1-27(16-19-35(49)42(4,5)54)29-20-21-45(8)30-17-18-34-41(2,3)39(33(48)24-44(34,7)31(30)23-36(50)46(29,45)9)57-38(52)26-43(6,55)25-37(51)47-32(40(53)56-10)22-28-14-12-11-13-15-28/h11-15,27,29,32-36,39,48-50,54-55H,16-26H2,1-10H3,(H,47,51) |
| InChI Key | SQNYMOOHDNIIRY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H71NO10 |
| Molecular Weight | 798.10 g/mol |
| Exact Mass | 797.50779746 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.57 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of [17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8fa1b180-8057-11ee-9a48-13850a43761b.jpg "2D Structure of [17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-5-oxopentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9610 | 96.10% |
| Caco-2 | - | 0.8556 | 85.56% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6660 | 66.60% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8100 | 81.00% |
| OATP1B3 inhibitior | + | 0.8927 | 89.27% |
| MATE1 inhibitior | - | 0.9254 | 92.54% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.7605 | 76.05% |
| P-glycoprotein substrate | + | 0.7957 | 79.57% |
| CYP3A4 substrate | + | 0.7478 | 74.78% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8430 | 84.30% |
| CYP3A4 inhibition | - | 0.7996 | 79.96% |
| CYP2C9 inhibition | - | 0.5731 | 57.31% |
| CYP2C19 inhibition | - | 0.5868 | 58.68% |
| CYP2D6 inhibition | - | 0.9101 | 91.01% |
| CYP1A2 inhibition | - | 0.7071 | 70.71% |
| CYP2C8 inhibition | + | 0.7357 | 73.57% |
| CYP inhibitory promiscuity | - | 0.5948 | 59.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9102 | 91.02% |
| Skin irritation | - | 0.7124 | 71.24% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6620 | 66.20% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7094 | 70.94% |
| Acute Oral Toxicity (c) | III | 0.4474 | 44.74% |
| Estrogen receptor binding | + | 0.7999 | 79.99% |
| Androgen receptor binding | + | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | + | 0.7803 | 78.03% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.7811 | 78.11% |
| Honey bee toxicity | - | 0.6372 | 63.72% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.98% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.76% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.03% | 97.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.92% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.81% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.96% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.07% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 88.73% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.62% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.67% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.43% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.70% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.52% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.33% | 98.33% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.85% | 95.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.65% | 97.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.52% | 98.75% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.16% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.67% | 93.04% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.53% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.78% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.48% | 92.62% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.43% | 97.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.40% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.55% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.54% | 97.09% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.15% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815030 |
| LOTUS | LTS0021905 |
| wikiData | Q104197523 |