(3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene
| Internal ID | e342e073-6069-4c72-8d2f-685713b54502 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50/c1-10-25(6)16-12-20-30(9,21-13-17-26(7)15-11-14-23(2)3)29-22-27(8)18-19-28(29)24(4)5/h10,14,17,22,25,28-29H,1,4,11-13,15-16,18-21H2,2-3,5-9H3/b26-17+/t25-,28-,29+,30+/m1/s1 |
| InChI Key | ZJVXDMICLAHVAH-CXWIVXEJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H50 |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.391251595 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.20 |
| Atomic LogP (AlogP) | 10.01 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene](https://plantaedb.com/storage/docs/compounds/2023/11/2ac9f990-856f-11ee-adfd-837f7912a3ed.jpg "2D Structure of (3S,4S)-1-methyl-4-prop-1-en-2-yl-3-[(3S,7S,10E)-3,7,11,15-tetramethylhexadeca-1,10,14-trien-7-yl]cyclohexene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9879 | 98.79% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.5851 | 58.51% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | - | 0.3180 | 31.80% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9072 | 90.72% |
| P-glycoprotein inhibitior | + | 0.7932 | 79.32% |
| P-glycoprotein substrate | + | 0.5311 | 53.11% |
| CYP3A4 substrate | + | 0.6171 | 61.71% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.7640 | 76.40% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.8620 | 86.20% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9480 | 94.80% |
| CYP1A2 inhibition | - | 0.8185 | 81.85% |
| CYP2C8 inhibition | - | 0.6614 | 66.14% |
| CYP inhibitory promiscuity | - | 0.6171 | 61.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Warning | 0.4984 | 49.84% |
| Eye corrosion | - | 0.7992 | 79.92% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | + | 0.5405 | 54.05% |
| Skin corrosion | - | 0.9888 | 98.88% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8395 | 83.95% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.9059 | 90.59% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7680 | 76.80% |
| Acute Oral Toxicity (c) | III | 0.8388 | 83.88% |
| Estrogen receptor binding | + | 0.7091 | 70.91% |
| Androgen receptor binding | - | 0.5730 | 57.30% |
| Thyroid receptor binding | + | 0.6427 | 64.27% |
| Glucocorticoid receptor binding | + | 0.6526 | 65.26% |
| Aromatase binding | + | 0.5289 | 52.89% |
| PPAR gamma | + | 0.6150 | 61.50% |
| Honey bee toxicity | - | 0.8668 | 86.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.27% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.21% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.00% | 97.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.86% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.14% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.73% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.84% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.75% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.58% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.03% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.30% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.40% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.74% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.52% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 80.51% | 85.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.08% | 97.05% |
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 | 162938045 |
| LOTUS | LTS0039311 |
| wikiData | Q105378197 |