(1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol
| Internal ID | ae1d1155-e6b8-418b-8bf4-ad35866b3e6d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol |
| 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(C=CCC2(C)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=CCC2(C)C)C)/C)/C |
| InChI | InChI=1S/C40H50O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-22,36,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1 |
| InChI Key | HHSVFCTVGDLNGW-HWKXDCSISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H50O |
| Molecular Weight | 546.80 g/mol |
| Exact Mass | 546.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 10.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/6f5727e0-84dc-11ee-8c7d-71837bbcd1ff.jpg "2D Structure of (1R)-3,5,5-trimethyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]cyclohex-3-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | - | 0.8121 | 81.21% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4982 | 49.82% |
| OATP2B1 inhibitior | - | 0.7156 | 71.56% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9958 | 99.58% |
| P-glycoprotein inhibitior | + | 0.8079 | 80.79% |
| P-glycoprotein substrate | - | 0.5726 | 57.26% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.7854 | 78.54% |
| CYP3A4 inhibition | - | 0.8344 | 83.44% |
| CYP2C9 inhibition | - | 0.6888 | 68.88% |
| CYP2C19 inhibition | + | 0.6558 | 65.58% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.8683 | 86.83% |
| CYP2C8 inhibition | - | 0.6421 | 64.21% |
| CYP inhibitory promiscuity | - | 0.6063 | 60.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.5784 | 57.84% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.5759 | 57.59% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.5162 | 51.62% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8696 | 86.96% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.7051 | 70.51% |
| skin sensitisation | + | 0.8247 | 82.47% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5592 | 55.92% |
| Acute Oral Toxicity (c) | III | 0.7744 | 77.44% |
| Estrogen receptor binding | + | 0.8208 | 82.08% |
| Androgen receptor binding | + | 0.6622 | 66.22% |
| Thyroid receptor binding | + | 0.7186 | 71.86% |
| Glucocorticoid receptor binding | + | 0.7811 | 78.11% |
| Aromatase binding | + | 0.5693 | 56.93% |
| PPAR gamma | + | 0.7626 | 76.26% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9516 | 95.16% |
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 | 96.67% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.49% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.59% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.49% | 97.79% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 87.98% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.02% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.59% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.89% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.55% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.83% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.47% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.33% | 92.94% |
| CHEMBL2004 | P48443 | Retinoid X receptor gamma | 81.96% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.35% | 90.93% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 80.21% | 95.00% |
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 | 162978209 |
| LOTUS | LTS0052873 |
| wikiData | Q105028560 |