2-[4-Hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,9,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal
| Internal ID | 8e94e7a1-73b3-42ae-81e2-f6c9e95c3d0d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids |
| IUPAC Name | 2-[4-hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,9,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal |
| SMILES (Canonical) | CC(CC=C(C)C)C=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O |
| SMILES (Isomeric) | CC(CC=C(C)C)C=CCC(C(=CCCC1(C(C(=C(C)C=O)CCC1(C)O)CCCO)C)C)O |
| InChI | InChI=1S/C30H50O4/c1-22(2)15-16-23(3)11-8-14-28(33)24(4)12-9-18-29(6)27(13-10-20-31)26(25(5)21-32)17-19-30(29,7)34/h8,11-12,15,21,23,27-28,31,33-34H,9-10,13-14,16-20H2,1-7H3 |
| InChI Key | PAQLRHWWLDIBHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of 2-[4-Hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,9,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal](https://plantaedb.com/storage/docs/compounds/2023/11/654e4050-851f-11ee-bbb1-c7e9b2099865.jpg "2D Structure of 2-[4-Hydroxy-2-(3-hydroxypropyl)-3-(5-hydroxy-4,9,12-trimethyltrideca-3,7,11-trienyl)-3,4-dimethylcyclohexylidene]propanal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | - | 0.5963 | 59.63% |
| Blood Brain Barrier | - | 0.5365 | 53.65% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8657 | 86.57% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.8470 | 84.70% |
| OATP1B3 inhibitior | + | 0.9165 | 91.65% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5798 | 57.98% |
| BSEP inhibitior | + | 0.9711 | 97.11% |
| P-glycoprotein inhibitior | + | 0.6571 | 65.71% |
| P-glycoprotein substrate | + | 0.6062 | 60.62% |
| CYP3A4 substrate | + | 0.6922 | 69.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8699 | 86.99% |
| CYP3A4 inhibition | - | 0.6522 | 65.22% |
| CYP2C9 inhibition | - | 0.8332 | 83.32% |
| CYP2C19 inhibition | - | 0.9187 | 91.87% |
| CYP2D6 inhibition | - | 0.8940 | 89.40% |
| CYP1A2 inhibition | - | 0.8872 | 88.72% |
| CYP2C8 inhibition | + | 0.4806 | 48.06% |
| CYP inhibitory promiscuity | - | 0.9009 | 90.09% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9228 | 92.28% |
| Carcinogenicity (trinary) | Non-required | 0.6886 | 68.86% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.6638 | 66.38% |
| Skin corrosion | - | 0.9840 | 98.40% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8029 | 80.29% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5258 | 52.58% |
| skin sensitisation | - | 0.5585 | 55.85% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6170 | 61.70% |
| Acute Oral Toxicity (c) | III | 0.7673 | 76.73% |
| Estrogen receptor binding | + | 0.7769 | 77.69% |
| Androgen receptor binding | + | 0.6098 | 60.98% |
| Thyroid receptor binding | + | 0.6916 | 69.16% |
| Glucocorticoid receptor binding | + | 0.7482 | 74.82% |
| Aromatase binding | + | 0.6817 | 68.17% |
| PPAR gamma | + | 0.6472 | 64.72% |
| Honey bee toxicity | - | 0.7860 | 78.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.67% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.47% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 92.10% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.48% | 91.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.83% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.97% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.89% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.53% | 94.75% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 85.28% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.44% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.04% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.89% | 95.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.13% | 97.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.98% | 96.90% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.57% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162872390 |
| LOTUS | LTS0186208 |
| wikiData | Q105204681 |