(10-Hydroxy-6,6-dimethyl-9-methylidene-2-tricyclo[5.4.0.02,8]undecanyl)methyl acetate

Details

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Internal ID c60e958f-c955-471b-938b-15c07e902531
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name (10-hydroxy-6,6-dimethyl-9-methylidene-2-tricyclo[5.4.0.02,8]undecanyl)methyl acetate
SMILES (Canonical) CC(=O)OCC12CCCC(C3C1CC(C(=C)C23)O)(C)C
SMILES (Isomeric) CC(=O)OCC12CCCC(C3C1CC(C(=C)C23)O)(C)C
InChI InChI=1S/C17H26O3/c1-10-13(19)8-12-15-14(10)17(12,9-20-11(2)18)7-5-6-16(15,3)4/h12-15,19H,1,5-9H2,2-4H3
InChI Key GEUZCBZSWPFZMP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O3
Molecular Weight 278.40 g/mol
Exact Mass 278.18819469 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.93
H-Bond Acceptor 3
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 (10-Hydroxy-6,6-dimethyl-9-methylidene-2-tricyclo[5.4.0.02,8]undecanyl)methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 + 0.7376 73.76%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7867 78.67%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.8579 85.79%
OATP1B3 inhibitior + 0.9431 94.31%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.7675 76.75%
P-glycoprotein inhibitior - 0.8634 86.34%
P-glycoprotein substrate - 0.7640 76.40%
CYP3A4 substrate + 0.6470 64.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8465 84.65%
CYP3A4 inhibition - 0.7087 70.87%
CYP2C9 inhibition - 0.6853 68.53%
CYP2C19 inhibition - 0.7290 72.90%
CYP2D6 inhibition - 0.9214 92.14%
CYP1A2 inhibition - 0.8261 82.61%
CYP2C8 inhibition - 0.6858 68.58%
CYP inhibitory promiscuity - 0.9053 90.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6081 60.81%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.5920 59.20%
Skin irritation - 0.5934 59.34%
Skin corrosion - 0.9663 96.63%
Ames mutagenesis - 0.6928 69.28%
Human Ether-a-go-go-Related Gene inhibition - 0.5888 58.88%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5261 52.61%
skin sensitisation - 0.6010 60.10%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.5765 57.65%
Acute Oral Toxicity (c) III 0.7285 72.85%
Estrogen receptor binding + 0.6660 66.60%
Androgen receptor binding + 0.5905 59.05%
Thyroid receptor binding + 0.5728 57.28%
Glucocorticoid receptor binding + 0.8451 84.51%
Aromatase binding - 0.5708 57.08%
PPAR gamma - 0.5665 56.65%
Honey bee toxicity - 0.8014 80.14%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9969 99.69%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.30% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.11% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.49% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 87.43% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.51% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.31% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.01% 97.09%
CHEMBL2581 P07339 Cathepsin D 85.64% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.01% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 83.83% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.39% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.07% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.27% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.00% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.42% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.35% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.21% 91.07%

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.
Marsupella emarginata

Cross-Links

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PubChem 101679150
LOTUS LTS0178984
wikiData Q105007346