(3R,5R,8S,10S,13R,14S,17S)-3-methoxy-4,4,10,13,14-pentamethyl-17-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | e7ca8474-851c-429b-a150-bb5111552421 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,5R,8S,10S,13R,14S,17S)-3-methoxy-4,4,10,13,14-pentamethyl-17-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H58O/c1-22(2)30(5,6)24(4)21-23(3)25-15-19-34(11)27-13-14-28-31(7,8)29(35-12)17-18-32(28,9)26(27)16-20-33(25,34)10/h16,23-25,27-29H,1,13-15,17-21H2,2-12H3/t23-,24+,25+,27-,28+,29-,32-,33-,34+/m1/s1 |
| InChI Key | MUSSAWVTYPNJCN-ALHIPXFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H58O |
| Molecular Weight | 482.80 g/mol |
| Exact Mass | 482.448766469 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 11.20 |
| Atomic LogP (AlogP) | 9.87 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (3R,5R,8S,10S,13R,14S,17S)-3-methoxy-4,4,10,13,14-pentamethyl-17-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/9d2368f0-862b-11ee-b8fc-c38c27b1ce8e.jpg "2D Structure of (3R,5R,8S,10S,13R,14S,17S)-3-methoxy-4,4,10,13,14-pentamethyl-17-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.4942 | 49.42% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4862 | 48.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8279 | 82.79% |
| OATP1B3 inhibitior | - | 0.3198 | 31.98% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6552 | 65.52% |
| P-glycoprotein inhibitior | + | 0.5951 | 59.51% |
| P-glycoprotein substrate | + | 0.5201 | 52.01% |
| CYP3A4 substrate | + | 0.6538 | 65.38% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7129 | 71.29% |
| CYP3A4 inhibition | - | 0.8052 | 80.52% |
| CYP2C9 inhibition | - | 0.8275 | 82.75% |
| CYP2C19 inhibition | - | 0.5748 | 57.48% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.8525 | 85.25% |
| CYP2C8 inhibition | + | 0.6234 | 62.34% |
| CYP inhibitory promiscuity | - | 0.5692 | 56.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9220 | 92.20% |
| Carcinogenicity (trinary) | Non-required | 0.5635 | 56.35% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9216 | 92.16% |
| Skin irritation | - | 0.5736 | 57.36% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7030 | 70.30% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6107 | 61.07% |
| skin sensitisation | + | 0.5501 | 55.01% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7890 | 78.90% |
| Acute Oral Toxicity (c) | III | 0.6758 | 67.58% |
| Estrogen receptor binding | + | 0.7446 | 74.46% |
| Androgen receptor binding | + | 0.7453 | 74.53% |
| Thyroid receptor binding | + | 0.7104 | 71.04% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | + | 0.7009 | 70.09% |
| PPAR gamma | + | 0.5809 | 58.09% |
| Honey bee toxicity | - | 0.6583 | 65.83% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9938 | 99.38% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.55% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.83% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.44% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.31% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.53% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.49% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.97% | 92.62% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.61% | 89.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.61% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.59% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.24% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.81% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162843865 |
| LOTUS | LTS0184262 |
| wikiData | Q105172701 |