(1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-enyl)-6-oxo-5-oxapentacyclo[10.9.0.02,9.04,8.014,19]henicosa-11,13-diene-2-carbaldehyde
| Internal ID | 2139e97e-fc14-45f8-8153-f48cee30c3bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-enyl)-6-oxo-5-oxapentacyclo[10.9.0.02,9.04,8.014,19]henicosa-11,13-diene-2-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O5/c1-17(2)7-6-8-20-25-24(35-27(20)34)15-30(16-31)22-10-9-21-19(13-18(22)11-12-29(25,30)5)14-23(32)26(33)28(21,3)4/h7,11,13,16,20-26,32-33H,6,8-10,12,14-15H2,1-5H3/t20-,21-,22-,23-,24+,25+,26+,29-,30-/m1/s1 |
| InChI Key | SKMJFLCULWXBDN-UHBAVIIOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-enyl)-6-oxo-5-oxapentacyclo[10.9.0.02,9.04,8.014,19]henicosa-11,13-diene-2-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/d8e19480-8672-11ee-b274-c33c12d8e3bf.jpg "2D Structure of (1R,2R,4S,7R,8R,9R,16R,17R,19R)-16,17-dihydroxy-9,18,18-trimethyl-7-(4-methylpent-3-enyl)-6-oxo-5-oxapentacyclo[10.9.0.02,9.04,8.014,19]henicosa-11,13-diene-2-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9803 | 98.03% |
| Caco-2 | - | 0.6129 | 61.29% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8078 | 80.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | + | 0.8934 | 89.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6532 | 65.32% |
| BSEP inhibitior | + | 0.9208 | 92.08% |
| P-glycoprotein inhibitior | + | 0.6623 | 66.23% |
| P-glycoprotein substrate | + | 0.5926 | 59.26% |
| CYP3A4 substrate | + | 0.6733 | 67.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | + | 0.5379 | 53.79% |
| CYP2C9 inhibition | - | 0.6708 | 67.08% |
| CYP2C19 inhibition | - | 0.7223 | 72.23% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.7512 | 75.12% |
| CYP2C8 inhibition | + | 0.4663 | 46.63% |
| CYP inhibitory promiscuity | - | 0.9121 | 91.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5529 | 55.29% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9609 | 96.09% |
| Skin irritation | + | 0.6046 | 60.46% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7937 | 79.37% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.7532 | 75.32% |
| skin sensitisation | - | 0.7975 | 79.75% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7465 | 74.65% |
| Acute Oral Toxicity (c) | III | 0.5046 | 50.46% |
| Estrogen receptor binding | + | 0.8487 | 84.87% |
| Androgen receptor binding | + | 0.7461 | 74.61% |
| Thyroid receptor binding | + | 0.5909 | 59.09% |
| Glucocorticoid receptor binding | + | 0.8435 | 84.35% |
| Aromatase binding | + | 0.7433 | 74.33% |
| PPAR gamma | + | 0.6442 | 64.42% |
| Honey bee toxicity | - | 0.7386 | 73.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.65% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.82% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.25% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.82% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.75% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.41% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.19% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.88% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.18% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.91% | 83.10% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.73% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.56% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.22% | 92.94% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.07% | 94.78% |
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 | 10457963 |
| LOTUS | LTS0012733 |
| wikiData | Q105254920 |