(1E,6R,10S)-6-hydroperoxy-3,7-dimethylidene-10-propan-2-ylcyclodecene

Details

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Internal ID a240912c-166e-419f-8c02-c348c5f89174
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
IUPAC Name (1E,6R,10S)-6-hydroperoxy-3,7-dimethylidene-10-propan-2-ylcyclodecene
SMILES (Canonical) CC(C)C1CCC(=C)C(CCC(=C)C=C1)OO
SMILES (Isomeric) CC(C)[C@@H]\1CCC(=C)[C@@H](CCC(=C)/C=C1)OO
InChI InChI=1S/C15H24O2/c1-11(2)14-8-5-12(3)6-10-15(17-16)13(4)7-9-14/h5,8,11,14-16H,3-4,6-7,9-10H2,1-2H3/b8-5+/t14-,15+/m0/s1
InChI Key VYZPNMHIRSODAT-YKHJJTLOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O2
Molecular Weight 236.35 g/mol
Exact Mass 236.177630004 g/mol
Topological Polar Surface Area (TPSA) 29.50 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1E,6R,10S)-6-hydroperoxy-3,7-dimethylidene-10-propan-2-ylcyclodecene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9899 98.99%
Caco-2 + 0.6887 68.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7230 72.30%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9298 92.98%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.9122 91.22%
P-glycoprotein inhibitior - 0.9288 92.88%
P-glycoprotein substrate - 0.8531 85.31%
CYP3A4 substrate - 0.5292 52.92%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.7701 77.01%
CYP3A4 inhibition - 0.7826 78.26%
CYP2C9 inhibition - 0.8290 82.90%
CYP2C19 inhibition - 0.6991 69.91%
CYP2D6 inhibition - 0.8994 89.94%
CYP1A2 inhibition - 0.6842 68.42%
CYP2C8 inhibition - 0.8525 85.25%
CYP inhibitory promiscuity - 0.7628 76.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6771 67.71%
Carcinogenicity (trinary) Non-required 0.6133 61.33%
Eye corrosion - 0.8487 84.87%
Eye irritation - 0.5147 51.47%
Skin irritation - 0.6067 60.67%
Skin corrosion - 0.8999 89.99%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7441 74.41%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5568 55.68%
skin sensitisation + 0.6167 61.67%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity - 0.5368 53.68%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.8014 80.14%
Acute Oral Toxicity (c) III 0.6844 68.44%
Estrogen receptor binding - 0.7043 70.43%
Androgen receptor binding - 0.7653 76.53%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6135 61.35%
Aromatase binding - 0.7982 79.82%
PPAR gamma - 0.6803 68.03%
Honey bee toxicity - 0.8336 83.36%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9680 96.80%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.70% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.85% 97.25%
CHEMBL2581 P07339 Cathepsin D 85.63% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.13% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.99% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.57% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.44% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.44% 95.56%

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.
Senecio glanduloso-pilosus

Cross-Links

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PubChem 162982449
LOTUS LTS0007167
wikiData Q105299577