17-[1-(6-Methoxy-5-methyloxan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 9aa066b7-fbab-46ad-ba83-6b468f4d37e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[1-(6-methoxy-5-methyloxan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1CCC(OC1OC)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)C)C)C |
| SMILES (Isomeric) | CC1CCC(OC1OC)C(C)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)C)C)C |
| InChI | InChI=1S/C31H50O3/c1-19-9-11-24(34-27(19)33-8)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(32)15-16-29(25,5)22(23)14-18-30(21,31)6/h19-21,24-25,27H,9-18H2,1-8H3 |
| InChI Key | PHLQZUYHOWPYNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O3 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 7.73 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 17-[1-(6-Methoxy-5-methyloxan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/0621b6e0-8592-11ee-bd72-4182d517738a.jpg "2D Structure of 17-[1-(6-Methoxy-5-methyloxan-2-yl)ethyl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.5659 | 56.59% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7331 | 73.31% |
| OATP2B1 inhibitior | - | 0.7164 | 71.64% |
| OATP1B1 inhibitior | + | 0.8505 | 85.05% |
| OATP1B3 inhibitior | + | 0.9781 | 97.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.6435 | 64.35% |
| P-glycoprotein inhibitior | + | 0.6548 | 65.48% |
| P-glycoprotein substrate | - | 0.6643 | 66.43% |
| CYP3A4 substrate | + | 0.6846 | 68.46% |
| CYP2C9 substrate | - | 0.8009 | 80.09% |
| CYP2D6 substrate | - | 0.8255 | 82.55% |
| CYP3A4 inhibition | - | 0.7662 | 76.62% |
| CYP2C9 inhibition | - | 0.8099 | 80.99% |
| CYP2C19 inhibition | - | 0.6244 | 62.44% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | - | 0.7707 | 77.07% |
| CYP2C8 inhibition | + | 0.6014 | 60.14% |
| CYP inhibitory promiscuity | - | 0.8107 | 81.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6001 | 60.01% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9168 | 91.68% |
| Skin irritation | - | 0.5725 | 57.25% |
| Skin corrosion | - | 0.9542 | 95.42% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4323 | 43.23% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6202 | 62.02% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7019 | 70.19% |
| Acute Oral Toxicity (c) | III | 0.6265 | 62.65% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | + | 0.7460 | 74.60% |
| Thyroid receptor binding | + | 0.7260 | 72.60% |
| Glucocorticoid receptor binding | + | 0.8340 | 83.40% |
| Aromatase binding | + | 0.7185 | 71.85% |
| PPAR gamma | + | 0.6774 | 67.74% |
| Honey bee toxicity | - | 0.7312 | 73.12% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 | 93.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.10% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.47% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.26% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.91% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.98% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.08% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.14% | 85.30% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.10% | 93.31% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.60% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.26% | 96.77% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.26% | 93.04% |
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 | 163065807 |
| LOTUS | LTS0261985 |
| wikiData | Q104194753 |