[(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
| Internal ID | d60aac99-17db-452c-92d9-81898d669540 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate |
| SMILES (Canonical) | CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)OC(=O)C)C)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#CC2=C(C[C@H](CC2(C)C)OC(=O)C)C)/C)/C |
| InChI | InChI=1S/C42H54O3/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-21,37-38,44H,26-29H2,1-11H3/b13-12+,18-14+,19-15+,30-16+,31-17+,32-20+,33-21+/t37-,38-/m1/s1 |
| InChI Key | IXUGRCRLPHCXHA-RHAFTXEJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H54O3 |
| Molecular Weight | 606.90 g/mol |
| Exact Mass | 606.40729558 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 10.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4de28bc0-7fbf-11ee-9f10-11f4d48d9f01.jpg "2D Structure of [(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | - | 0.8233 | 82.33% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8490 | 84.90% |
| OATP2B1 inhibitior | - | 0.5718 | 57.18% |
| OATP1B1 inhibitior | + | 0.8732 | 87.32% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9875 | 98.75% |
| P-glycoprotein inhibitior | + | 0.8051 | 80.51% |
| P-glycoprotein substrate | - | 0.6635 | 66.35% |
| CYP3A4 substrate | + | 0.6761 | 67.61% |
| CYP2C9 substrate | - | 0.8308 | 83.08% |
| CYP2D6 substrate | - | 0.8722 | 87.22% |
| CYP3A4 inhibition | - | 0.8607 | 86.07% |
| CYP2C9 inhibition | - | 0.6594 | 65.94% |
| CYP2C19 inhibition | + | 0.5632 | 56.32% |
| CYP2D6 inhibition | - | 0.9489 | 94.89% |
| CYP1A2 inhibition | - | 0.9256 | 92.56% |
| CYP2C8 inhibition | - | 0.6179 | 61.79% |
| CYP inhibitory promiscuity | - | 0.8162 | 81.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7184 | 71.84% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9108 | 91.08% |
| Skin irritation | - | 0.6584 | 65.84% |
| Skin corrosion | - | 0.9732 | 97.32% |
| Ames mutagenesis | - | 0.5091 | 50.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8127 | 81.27% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6104 | 61.04% |
| skin sensitisation | + | 0.7450 | 74.50% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5140 | 51.40% |
| Acute Oral Toxicity (c) | III | 0.7403 | 74.03% |
| Estrogen receptor binding | + | 0.8219 | 82.19% |
| Androgen receptor binding | + | 0.6960 | 69.60% |
| Thyroid receptor binding | + | 0.7104 | 71.04% |
| Glucocorticoid receptor binding | + | 0.7564 | 75.64% |
| Aromatase binding | + | 0.5913 | 59.13% |
| PPAR gamma | + | 0.7343 | 73.43% |
| Honey bee toxicity | - | 0.6591 | 65.91% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5245 | 52.45% |
| Fish aquatic toxicity | + | 0.9853 | 98.53% |
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 | 97.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.11% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.31% | 97.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.18% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.80% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.73% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.63% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.04% | 96.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.99% | 92.97% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.04% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.72% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.69% | 90.24% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.13% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162965801 |
| LOTUS | LTS0101656 |
| wikiData | Q105122477 |