5-Hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-pentadecen-7-one

Details

Top
Internal ID 8472cffe-ff67-4d84-b44d-bee9b320341d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name 5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)pentadec-1-en-7-one
SMILES (Canonical) CCCC(C)CCCC(C)C(=O)CC(C(C)CC=CC1=C(CCCC1(C)C)C)O
SMILES (Isomeric) CCCC(C)CCCC(C)C(=O)CC(C(C)CC=CC1=C(CCCC1(C)C)C)O
InChI InChI=1S/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3
InChI Key JSSNFOHEHRIBDT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C27H48O2
Molecular Weight 404.70 g/mol
Exact Mass 404.365430770 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP 7.90
Atomic LogP (AlogP) 7.66
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

Top
5-Hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-pentadecen-7-one
255833-56-8

2D Structure

Top
2D Structure of 5-Hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1-pentadecen-7-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7278 72.78%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6328 63.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7647 76.47%
OATP1B3 inhibitior + 0.9463 94.63%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9267 92.67%
P-glycoprotein inhibitior + 0.6460 64.60%
P-glycoprotein substrate - 0.6800 68.00%
CYP3A4 substrate + 0.6123 61.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.7703 77.03%
CYP2C9 inhibition - 0.8297 82.97%
CYP2C19 inhibition - 0.8460 84.60%
CYP2D6 inhibition - 0.9213 92.13%
CYP1A2 inhibition - 0.7815 78.15%
CYP2C8 inhibition - 0.6945 69.45%
CYP inhibitory promiscuity - 0.7606 76.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5876 58.76%
Eye corrosion - 0.9723 97.23%
Eye irritation - 0.9579 95.79%
Skin irritation + 0.4893 48.93%
Skin corrosion - 0.9833 98.33%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8687 86.87%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5452 54.52%
skin sensitisation + 0.7913 79.13%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.7526 75.26%
Acute Oral Toxicity (c) III 0.6763 67.63%
Estrogen receptor binding + 0.5285 52.85%
Androgen receptor binding - 0.5319 53.19%
Thyroid receptor binding + 0.5563 55.63%
Glucocorticoid receptor binding - 0.4763 47.63%
Aromatase binding - 0.5648 56.48%
PPAR gamma + 0.5249 52.49%
Honey bee toxicity - 0.9406 94.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.9795 97.95%

Targets

Top

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
CHEMBL230 P35354 Cyclooxygenase-2 94.63% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.94% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.19% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.88% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 91.21% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.96% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.03% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.21% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.69% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.21% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.53% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.11% 91.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.99% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.72% 86.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.54% 92.86%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.48% 97.25%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.01% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.12% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.46% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 80.13% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.01% 100.00%

Plants that contains it

Top
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.
Lepidium sativum
Myrcia multiflora

Cross-Links

Top
PubChem 85225982
LOTUS LTS0225305
wikiData Q105328582