16-Hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
| Internal ID | 1eac3d16-4dd7-497b-89bc-2090e94bf98e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O3/c1-19(2)9-8-15-29(7)23-13-17-28(6)21-10-11-22-26(3,4)24(31)14-16-27(22,5)20(21)12-18-30(23,28)25(32)33-29/h12,19,21-24,31H,8-11,13-18H2,1-7H3 |
| InChI Key | SECSBIWTEYDIDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 16-Hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/fcb68f40-842a-11ee-9a94-7b68f8b47a97.jpg "2D Structure of 16-Hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.6210 | 62.10% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7919 | 79.19% |
| OATP2B1 inhibitior | - | 0.7237 | 72.37% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9533 | 95.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.4844 | 48.44% |
| P-glycoprotein inhibitior | - | 0.4503 | 45.03% |
| P-glycoprotein substrate | - | 0.6451 | 64.51% |
| CYP3A4 substrate | + | 0.6510 | 65.10% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.7780 | 77.80% |
| CYP3A4 inhibition | + | 0.5203 | 52.03% |
| CYP2C9 inhibition | - | 0.8458 | 84.58% |
| CYP2C19 inhibition | - | 0.7394 | 73.94% |
| CYP2D6 inhibition | - | 0.9414 | 94.14% |
| CYP1A2 inhibition | - | 0.8489 | 84.89% |
| CYP2C8 inhibition | - | 0.6944 | 69.44% |
| CYP inhibitory promiscuity | - | 0.7622 | 76.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5841 | 58.41% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | + | 0.6112 | 61.12% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6591 | 65.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4058 | 40.58% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5414 | 54.14% |
| skin sensitisation | - | 0.6658 | 66.58% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7582 | 75.82% |
| Acute Oral Toxicity (c) | III | 0.6550 | 65.50% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | + | 0.7249 | 72.49% |
| Thyroid receptor binding | + | 0.7273 | 72.73% |
| Glucocorticoid receptor binding | + | 0.7951 | 79.51% |
| Aromatase binding | + | 0.6634 | 66.34% |
| PPAR gamma | + | 0.5627 | 56.27% |
| Honey bee toxicity | - | 0.8732 | 87.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.88% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.79% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.11% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.78% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.95% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.25% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.01% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.65% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.95% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.73% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.70% | 96.77% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.37% | 92.78% |
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 | 14286782 |
| LOTUS | LTS0103850 |
| wikiData | Q105251019 |