18-(3,4-Dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
| Internal ID | 5ecf0cff-6125-4d10-a7fe-90df42a31ac2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 18-(3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one |
| SMILES (Canonical) | CC1CC(OC1(C)CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(C(CC2(C)C)O)O)C)C)C)CC(=O)C |
| SMILES (Isomeric) | CC1CC(OC1(C)CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(C(CC2(C)C)O)O)C)C)C)CC(=O)C |
| InChI | InChI=1S/C40H56O5/c1-27(17-13-18-29(3)21-22-35-33(7)38(44)37(43)25-39(35,8)9)15-11-12-16-28(2)19-14-20-30(4)36(42)26-40(10)31(5)23-34(45-40)24-32(6)41/h11-22,31,34,37-38,43-44H,23-26H2,1-10H3 |
| InChI Key | BUGHBIDTCWQKTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O5 |
| Molecular Weight | 616.90 g/mol |
| Exact Mass | 616.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.90 |
| Atomic LogP (AlogP) | 8.59 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 18-(3,4-Dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/ec613220-82a7-11ee-be3a-2372c4f6b657.jpg "2D Structure of 18-(3,4-Dihydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-[2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.8221 | 82.21% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7595 | 75.95% |
| OATP2B1 inhibitior | + | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.7792 | 77.92% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9879 | 98.79% |
| P-glycoprotein inhibitior | + | 0.8182 | 81.82% |
| P-glycoprotein substrate | + | 0.5698 | 56.98% |
| CYP3A4 substrate | + | 0.6826 | 68.26% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.7837 | 78.37% |
| CYP2C9 inhibition | - | 0.8359 | 83.59% |
| CYP2C19 inhibition | - | 0.7992 | 79.92% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.8726 | 87.26% |
| CYP2C8 inhibition | + | 0.5392 | 53.92% |
| CYP inhibitory promiscuity | - | 0.9390 | 93.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5862 | 58.62% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9227 | 92.27% |
| Skin irritation | - | 0.5849 | 58.49% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7891 | 78.91% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | - | 0.6581 | 65.81% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5254 | 52.54% |
| Acute Oral Toxicity (c) | III | 0.3539 | 35.39% |
| Estrogen receptor binding | + | 0.8255 | 82.55% |
| Androgen receptor binding | + | 0.7157 | 71.57% |
| Thyroid receptor binding | + | 0.7097 | 70.97% |
| Glucocorticoid receptor binding | + | 0.8028 | 80.28% |
| Aromatase binding | + | 0.5468 | 54.68% |
| PPAR gamma | + | 0.7499 | 74.99% |
| Honey bee toxicity | - | 0.7595 | 75.95% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.88% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.31% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.30% | 95.50% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.04% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.37% | 96.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.95% | 91.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.75% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.48% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 83.37% | 91.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.21% | 96.00% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 81.44% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.00% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73061603 |
| LOTUS | LTS0000031 |
| wikiData | Q104946078 |