1-O-methyl 5-O-[4,4,10,13,14-pentamethyl-17-[6-methyl-1-oxo-1-(2,4,5-trihydroxyoxan-3-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-3-methylpentanedioate
| Internal ID | b5f502c0-cfe9-4469-8ddc-4f76c9b1ae12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1-O-methyl 5-O-[4,4,10,13,14-pentamethyl-17-[6-methyl-1-oxo-1-(2,4,5-trihydroxyoxan-3-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-3-methylpentanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H66O11/c1-24(2)11-10-12-25(36(47)53-35-34(46)29(43)23-51-37(35)48)26-15-19-42(8)28-13-14-30-38(3,4)31(52-33(45)22-39(5,49)21-32(44)50-9)17-18-40(30,6)27(28)16-20-41(26,42)7/h11,25-26,29-31,34-35,37,43,46,48-49H,10,12-23H2,1-9H3 |
| InChI Key | DDHFHYJHYCAEKM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O11 |
| Molecular Weight | 747.00 g/mol |
| Exact Mass | 746.46051292 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 1-O-methyl 5-O-[4,4,10,13,14-pentamethyl-17-[6-methyl-1-oxo-1-(2,4,5-trihydroxyoxan-3-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-3-methylpentanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/8e8b38e0-800d-11ee-bd23-0329ef8ede05.jpg "2D Structure of 1-O-methyl 5-O-[4,4,10,13,14-pentamethyl-17-[6-methyl-1-oxo-1-(2,4,5-trihydroxyoxan-3-yl)oxyhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-3-methylpentanedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9388 | 93.88% |
| Caco-2 | - | 0.8456 | 84.56% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8555 | 85.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3302 | 33.02% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7324 | 73.24% |
| BSEP inhibitior | + | 0.9051 | 90.51% |
| P-glycoprotein inhibitior | + | 0.7844 | 78.44% |
| P-glycoprotein substrate | + | 0.6618 | 66.18% |
| CYP3A4 substrate | + | 0.7462 | 74.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8783 | 87.83% |
| CYP3A4 inhibition | - | 0.8618 | 86.18% |
| CYP2C9 inhibition | - | 0.7948 | 79.48% |
| CYP2C19 inhibition | - | 0.9199 | 91.99% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.8784 | 87.84% |
| CYP2C8 inhibition | + | 0.7304 | 73.04% |
| CYP inhibitory promiscuity | - | 0.9524 | 95.24% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6858 | 68.58% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9160 | 91.60% |
| Skin irritation | - | 0.5689 | 56.89% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.5078 | 50.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4173 | 41.73% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6535 | 65.35% |
| skin sensitisation | - | 0.8850 | 88.50% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8495 | 84.95% |
| Acute Oral Toxicity (c) | III | 0.4143 | 41.43% |
| Estrogen receptor binding | + | 0.7532 | 75.32% |
| Androgen receptor binding | + | 0.7582 | 75.82% |
| Thyroid receptor binding | - | 0.5117 | 51.17% |
| Glucocorticoid receptor binding | + | 0.7809 | 78.09% |
| Aromatase binding | + | 0.7151 | 71.51% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.6491 | 64.91% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9705 | 97.05% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.98% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.30% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.44% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.23% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.14% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.13% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.58% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.45% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.43% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 90.21% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.21% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.60% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.29% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.12% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.71% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.58% | 95.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.00% | 82.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.74% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.21% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.07% | 91.24% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.76% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.44% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.19% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.92% | 95.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.12% | 85.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.93% | 100.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.85% | 92.78% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.37% | 94.78% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.28% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.78% | 95.56% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.76% | 88.81% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.64% | 95.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.20% | 97.09% |
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 | 163065204 |
| LOTUS | LTS0211346 |
| wikiData | Q103818290 |