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3-[5-(6-Hydroperoxy-6-methylhept-4-en-2-yl)-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ef2002a3-5799-44f3-9023-c209dc5da981
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-[5-(6-hydroperoxy-6-methylhept-4-en-2-yl)-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
SMILES (Canonical) CC(CC=CC(C)(C)OO)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C
SMILES (Isomeric) CC(CC=CC(C)(C)OO)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)O)C(=C)C)C)C
InChI InChI=1S/C30H48O4/c1-20(2)22-10-11-24-28(7)15-12-23(21(3)9-8-14-26(4,5)34-33)27(28,6)17-18-30(24)19-29(22,30)16-13-25(31)32/h8,14,21-24,33H,1,9-13,15-19H2,2-7H3,(H,31,32)
InChI Key HPUXNUNPWDBEKO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O4
Molecular Weight 472.70 g/mol
Exact Mass 472.35526001 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.90
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[5-(6-Hydroperoxy-6-methylhept-4-en-2-yl)-4,8-dimethyl-12-prop-1-en-2-yl-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9861 98.61%
Caco-2 - 0.6162 61.62%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.6430 64.30%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.8465 84.65%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8562 85.62%
P-glycoprotein inhibitior - 0.5170 51.70%
P-glycoprotein substrate + 0.5133 51.33%
CYP3A4 substrate + 0.6902 69.02%
CYP2C9 substrate - 0.5928 59.28%
CYP2D6 substrate - 0.8588 85.88%
CYP3A4 inhibition - 0.5760 57.60%
CYP2C9 inhibition - 0.6853 68.53%
CYP2C19 inhibition - 0.7980 79.80%
CYP2D6 inhibition - 0.9276 92.76%
CYP1A2 inhibition - 0.7933 79.33%
CYP2C8 inhibition + 0.5135 51.35%
CYP inhibitory promiscuity - 0.7029 70.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6699 66.99%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.6109 61.09%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.5191 51.91%
Human Ether-a-go-go-Related Gene inhibition - 0.4734 47.34%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.5968 59.68%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7679 76.79%
Acute Oral Toxicity (c) III 0.4612 46.12%
Estrogen receptor binding + 0.7420 74.20%
Androgen receptor binding + 0.7000 70.00%
Thyroid receptor binding + 0.6489 64.89%
Glucocorticoid receptor binding + 0.7761 77.61%
Aromatase binding + 0.7933 79.33%
PPAR gamma + 0.6099 60.99%
Honey bee toxicity - 0.6816 68.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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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 98.20% 97.25%
CHEMBL240 Q12809 HERG 97.77% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.37% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.54% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.50% 96.61%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.17% 97.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.64% 93.00%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 90.28% 82.05%
CHEMBL340 P08684 Cytochrome P450 3A4 89.79% 91.19%
CHEMBL233 P35372 Mu opioid receptor 89.73% 97.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.23% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.09% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.13% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.73% 91.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.62% 91.24%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.45% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 83.10% 95.69%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.83% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.63% 96.47%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.88% 85.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.60% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.49% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.31% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 81.04% 94.75%
CHEMBL5028 O14672 ADAM10 80.66% 97.50%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.60% 89.34%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.36% 98.75%

Plants that contains it

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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.
Kadsura coccinea

Cross-Links

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PubChem 163032042
LOTUS LTS0113490
wikiData Q105031899