(6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-2,4,4-trimethylcyclohex-2-en-1-one
| Internal ID | 9f5eed14-e12a-48e1-9e9e-98e3ae8de6cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m1/s1 |
| InChI Key | NNUVZGQKBVLNIO-ITIZBLNLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C40H48O4 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 7.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-2,4,4-trimethylcyclohex-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/56193690-8618-11ee-bfa3-1d353aa47369.jpg "2D Structure of (6R)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-2,4,4-trimethylcyclohex-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.8336 | 83.36% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7908 | 79.08% |
| OATP2B1 inhibitior | + | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8604 | 86.04% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9965 | 99.65% |
| P-glycoprotein inhibitior | + | 0.7894 | 78.94% |
| P-glycoprotein substrate | - | 0.8117 | 81.17% |
| CYP3A4 substrate | + | 0.5970 | 59.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8530 | 85.30% |
| CYP3A4 inhibition | - | 0.7432 | 74.32% |
| CYP2C9 inhibition | - | 0.8556 | 85.56% |
| CYP2C19 inhibition | - | 0.6965 | 69.65% |
| CYP2D6 inhibition | - | 0.9094 | 90.94% |
| CYP1A2 inhibition | - | 0.9095 | 90.95% |
| CYP2C8 inhibition | - | 0.8528 | 85.28% |
| CYP inhibitory promiscuity | - | 0.8133 | 81.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7728 | 77.28% |
| Carcinogenicity (trinary) | Non-required | 0.5840 | 58.40% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9026 | 90.26% |
| Skin irritation | - | 0.7132 | 71.32% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7676 | 76.76% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | + | 0.7099 | 70.99% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.7131 | 71.31% |
| Acute Oral Toxicity (c) | III | 0.6437 | 64.37% |
| Estrogen receptor binding | + | 0.8201 | 82.01% |
| Androgen receptor binding | + | 0.7618 | 76.18% |
| Thyroid receptor binding | + | 0.7021 | 70.21% |
| Glucocorticoid receptor binding | + | 0.7890 | 78.90% |
| Aromatase binding | + | 0.5830 | 58.30% |
| PPAR gamma | + | 0.7488 | 74.88% |
| Honey bee toxicity | - | 0.7595 | 75.95% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9619 | 96.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.45% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.79% | 90.17% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 87.88% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.78% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.90% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.79% | 94.45% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 84.61% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.42% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.82% | 97.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.73% | 96.43% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.52% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.38% | 92.94% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.92% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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 | 162877200 |
| LOTUS | LTS0176353 |
| wikiData | Q105182328 |