[2,12-dihydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate
| Internal ID | 78bc5861-7c95-48bb-897f-c6112f1516b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [2,12-dihydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H71NO13/c1-26(50)60-39(27-14-12-11-13-15-27)38(42(56)59-10)49-36(53)24-45(6,58)25-37(54)62-40-32(51)23-46(7)31-22-34(52)48(9)29(28-16-19-35(44(4,5)57)61-41(28)55)20-21-47(48,8)30(31)17-18-33(46)43(40,2)3/h11-15,28-29,32-35,38-41,51-52,55,57-58H,16-25H2,1-10H3,(H,49,53) |
| InChI Key | BWIBDGJEUAZWEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H71NO13 |
| Molecular Weight | 870.10 g/mol |
| Exact Mass | 869.49254132 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of [2,12-dihydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/531ac750-8649-11ee-ae83-e39b3f27b29b.jpg "2D Structure of [2,12-dihydroxy-17-[2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9539 | 95.39% |
| Caco-2 | - | 0.8596 | 85.96% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5379 | 53.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8087 | 80.87% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9254 | 92.54% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.9778 | 97.78% |
| P-glycoprotein inhibitior | + | 0.7571 | 75.71% |
| P-glycoprotein substrate | + | 0.7676 | 76.76% |
| CYP3A4 substrate | + | 0.7600 | 76.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8536 | 85.36% |
| CYP3A4 inhibition | + | 0.5133 | 51.33% |
| CYP2C9 inhibition | - | 0.6771 | 67.71% |
| CYP2C19 inhibition | - | 0.6593 | 65.93% |
| CYP2D6 inhibition | - | 0.9073 | 90.73% |
| CYP1A2 inhibition | - | 0.7976 | 79.76% |
| CYP2C8 inhibition | + | 0.7853 | 78.53% |
| CYP inhibitory promiscuity | + | 0.5394 | 53.94% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5368 | 53.68% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9048 | 90.48% |
| Skin irritation | - | 0.7200 | 72.00% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.7108 | 71.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7440 | 74.40% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8578 | 85.78% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7711 | 77.11% |
| Acute Oral Toxicity (c) | III | 0.4162 | 41.62% |
| Estrogen receptor binding | + | 0.8017 | 80.17% |
| Androgen receptor binding | + | 0.7615 | 76.15% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.7719 | 77.19% |
| Aromatase binding | + | 0.6328 | 63.28% |
| PPAR gamma | + | 0.8003 | 80.03% |
| Honey bee toxicity | - | 0.6089 | 60.89% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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 | 99.35% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 98.14% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.99% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.40% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.14% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.71% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 92.22% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.18% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.08% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.84% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.48% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.30% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.22% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.95% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.82% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.62% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.44% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.34% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.51% | 99.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.93% | 95.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.88% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.82% | 89.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.29% | 97.79% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.92% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.87% | 97.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.71% | 94.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815022 |
| LOTUS | LTS0154376 |
| wikiData | Q103817080 |