(2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
| Internal ID | b6ddedb9-ac07-4e4e-9565-9c32b97bd737 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=CC(=O)C2(CC(CC2(C)C)O)C)O)C)C |
| SMILES (Isomeric) | CC1=C(C(C[C@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C)/O)/C)/C |
| InChI | InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34-,40-/m0/s1 |
| InChI Key | WSLGBPCJDUQFND-KSOYIKFVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H54O4 |
| Molecular Weight | 598.90 g/mol |
| Exact Mass | 598.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 10.30 |
| Atomic LogP (AlogP) | 9.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/1e3f6b40-857c-11ee-ad2d-5b537fb78ce3.jpg "2D Structure of (2Z,4E,6E,8E,10E,12E,14E,16E)-3-hydroxy-19-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.8176 | 81.76% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7332 | 73.32% |
| OATP2B1 inhibitior | + | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9965 | 99.65% |
| P-glycoprotein inhibitior | + | 0.7768 | 77.68% |
| P-glycoprotein substrate | - | 0.5531 | 55.31% |
| CYP3A4 substrate | + | 0.6702 | 67.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.7906 | 79.06% |
| CYP2C9 inhibition | - | 0.8210 | 82.10% |
| CYP2C19 inhibition | - | 0.7008 | 70.08% |
| CYP2D6 inhibition | - | 0.9522 | 95.22% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | + | 0.4465 | 44.65% |
| CYP inhibitory promiscuity | - | 0.8865 | 88.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7541 | 75.41% |
| Carcinogenicity (trinary) | Non-required | 0.5877 | 58.77% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | + | 0.5105 | 51.05% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7397 | 73.97% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5978 | 59.78% |
| skin sensitisation | + | 0.5731 | 57.31% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5706 | 57.06% |
| Acute Oral Toxicity (c) | I | 0.3780 | 37.80% |
| Estrogen receptor binding | + | 0.8323 | 83.23% |
| Androgen receptor binding | + | 0.7846 | 78.46% |
| Thyroid receptor binding | + | 0.7161 | 71.61% |
| Glucocorticoid receptor binding | + | 0.8174 | 81.74% |
| Aromatase binding | + | 0.6216 | 62.16% |
| PPAR gamma | + | 0.7396 | 73.96% |
| Honey bee toxicity | - | 0.7513 | 75.13% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9898 | 98.98% |
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 | 96.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.40% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.10% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.72% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.46% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.77% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.28% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.05% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.69% | 89.00% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 82.77% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.64% | 95.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.60% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162912290 |
| LOTUS | LTS0034304 |
| wikiData | Q105311933 |