[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-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
| Internal ID | 0e4364d4-d814-43f2-b411-2c7b7e873610 |
| 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-[(2-methoxy-2-oxoethyl)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)NCC(=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)NCC(=O)OC)O)O)C)O)C)C |
| InChI | InChI=1S/C39H65NO10/c1-22(11-14-28(42)35(4,5)47)23-15-16-38(8)24-12-13-27-34(2,3)33(26(41)18-37(27,7)25(24)17-29(43)39(23,38)9)50-31(45)20-36(6,48)19-30(44)40-21-32(46)49-10/h22-23,26-29,33,41-43,47-48H,11-21H2,1-10H3,(H,40,44) |
| InChI Key | GVPJLBFYVFKWHU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H65NO10 |
| Molecular Weight | 707.90 g/mol |
| Exact Mass | 707.46084727 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| AKOS040738811 |
![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-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1940c220-8533-11ee-8464-ffdd08f06c2a.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-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9127 | 91.27% |
| Caco-2 | - | 0.8469 | 84.69% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7806 | 78.06% |
| OATP2B1 inhibitior | - | 0.5752 | 57.52% |
| OATP1B1 inhibitior | + | 0.8172 | 81.72% |
| OATP1B3 inhibitior | + | 0.8985 | 89.85% |
| MATE1 inhibitior | - | 0.8854 | 88.54% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8337 | 83.37% |
| P-glycoprotein inhibitior | + | 0.7597 | 75.97% |
| P-glycoprotein substrate | + | 0.7478 | 74.78% |
| CYP3A4 substrate | + | 0.7282 | 72.82% |
| CYP2C9 substrate | - | 0.8070 | 80.70% |
| CYP2D6 substrate | - | 0.8623 | 86.23% |
| CYP3A4 inhibition | - | 0.9267 | 92.67% |
| CYP2C9 inhibition | - | 0.7109 | 71.09% |
| CYP2C19 inhibition | - | 0.7770 | 77.70% |
| CYP2D6 inhibition | - | 0.9077 | 90.77% |
| CYP1A2 inhibition | - | 0.8317 | 83.17% |
| CYP2C8 inhibition | + | 0.6237 | 62.37% |
| CYP inhibitory promiscuity | - | 0.7818 | 78.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5897 | 58.97% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9145 | 91.45% |
| Skin irritation | - | 0.7048 | 70.48% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.6737 | 67.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4406 | 44.06% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8591 | 85.91% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6549 | 65.49% |
| Acute Oral Toxicity (c) | III | 0.5806 | 58.06% |
| Estrogen receptor binding | + | 0.7556 | 75.56% |
| Androgen receptor binding | + | 0.7350 | 73.50% |
| Thyroid receptor binding | + | 0.5378 | 53.78% |
| Glucocorticoid receptor binding | + | 0.7506 | 75.06% |
| Aromatase binding | + | 0.7324 | 73.24% |
| PPAR gamma | + | 0.6808 | 68.08% |
| Honey bee toxicity | - | 0.6453 | 64.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9427 | 94.27% |
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 | 99.06% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.11% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.56% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.62% | 85.31% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.12% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.87% | 94.45% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 90.54% | 99.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.28% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.19% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 88.05% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.24% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.73% | 100.00% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 86.08% | 80.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.02% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.82% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.70% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.50% | 89.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.32% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.81% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.59% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.45% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.06% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.84% | 97.50% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.04% | 95.36% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.01% | 86.67% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.41% | 89.05% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.86% | 94.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.61% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.26% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 45783124 |
| LOTUS | LTS0140627 |
| wikiData | Q104167522 |