4-[3-[18-[5-(4-Hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
| Internal ID | 4248bb9f-988f-4ed1-abec-404020973a68 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls |
| IUPAC Name | 4-[3-[18-[5-(4-hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol |
| SMILES (Canonical) | CC1=C(C(C(CC1)CC=C(C)CO)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCC(C2(C)C)CC=C(C)CO)C)C)C |
| SMILES (Isomeric) | CC1=C(C(C(CC1)CC=C(C)CO)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCC(C2(C)C)CC=C(C)CO)C)C)C |
| InChI | InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-46,51-52H,27-32,35-36H2,1-12H3 |
| InChI Key | SVZOVYPHOOQVFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H72O2 |
| Molecular Weight | 705.10 g/mol |
| Exact Mass | 704.55323154 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 14.40 |
| Atomic LogP (AlogP) | 13.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of 4-[3-[18-[5-(4-Hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a3338310-837d-11ee-8698-07432bb41fc2.jpg "2D Structure of 4-[3-[18-[5-(4-Hydroxy-3-methylbut-2-enyl)-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9729 | 97.29% |
| Caco-2 | - | 0.8335 | 83.35% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5351 | 53.51% |
| OATP2B1 inhibitior | + | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.7344 | 73.44% |
| OATP1B3 inhibitior | + | 0.7959 | 79.59% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5093 | 50.93% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.7966 | 79.66% |
| P-glycoprotein substrate | - | 0.7296 | 72.96% |
| CYP3A4 substrate | + | 0.6230 | 62.30% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8042 | 80.42% |
| CYP3A4 inhibition | - | 0.7566 | 75.66% |
| CYP2C9 inhibition | - | 0.8036 | 80.36% |
| CYP2C19 inhibition | - | 0.7066 | 70.66% |
| CYP2D6 inhibition | - | 0.8547 | 85.47% |
| CYP1A2 inhibition | - | 0.8671 | 86.71% |
| CYP2C8 inhibition | - | 0.6860 | 68.60% |
| CYP inhibitory promiscuity | + | 0.5963 | 59.63% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6077 | 60.77% |
| Eye corrosion | - | 0.9364 | 93.64% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.6561 | 65.61% |
| Skin corrosion | - | 0.9503 | 95.03% |
| Ames mutagenesis | - | 0.6708 | 67.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9175 | 91.75% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6373 | 63.73% |
| skin sensitisation | + | 0.5666 | 56.66% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | III | 0.7886 | 78.86% |
| Estrogen receptor binding | + | 0.8394 | 83.94% |
| Androgen receptor binding | + | 0.6322 | 63.22% |
| Thyroid receptor binding | + | 0.6829 | 68.29% |
| Glucocorticoid receptor binding | + | 0.7642 | 76.42% |
| Aromatase binding | - | 0.5601 | 56.01% |
| PPAR gamma | + | 0.7533 | 75.33% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9806 | 98.06% |
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 | 95.57% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.82% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.58% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.03% | 96.09% |
| CHEMBL1870 | P28702 | Retinoid X receptor beta | 86.83% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.82% | 100.00% |
| CHEMBL2061 | P19793 | Retinoid X receptor alpha | 85.91% | 91.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.99% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.56% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.04% | 97.09% |
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 | 73833581 |
| LOTUS | LTS0088491 |
| wikiData | Q105262558 |