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[(1R,2R,5S,8R,9S,10R,13R,14R)-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate

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 bd27a844-3e34-4c8a-bc1d-732d03775044
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1R,2R,5S,8R,9S,10R,13R,14R)-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate
SMILES (Canonical) CC1CC2C3C(C(CCC3(C)OC(=O)C)C(C)C)C(O2)C4(CCC1O4)C
SMILES (Isomeric) CC1C[C@@H]2[C@@H]3[C@@H]([C@H](CC[C@@]3(C)OC(=O)C)C(C)C)[C@@H](O2)[C@]4(CC[C@@H]1O4)C
InChI InChI=1S/C22H36O4/c1-12(2)15-7-9-21(5,25-14(4)23)19-17-11-13(3)16-8-10-22(6,26-16)20(24-17)18(15)19/h12-13,15-20H,7-11H2,1-6H3/t13?,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
InChI Key QZJZTABPQUIWIH-YBMSBJRESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C22H36O4
Molecular Weight 364.50 g/mol
Exact Mass 364.26135963 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,5S,8R,9S,10R,13R,14R)-2,6,10-trimethyl-13-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadecan-10-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9852 98.52%
Caco-2 + 0.5510 55.10%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6644 66.44%
OATP2B1 inhibitior - 0.8625 86.25%
OATP1B1 inhibitior + 0.9155 91.55%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5539 55.39%
P-glycoprotein inhibitior - 0.5115 51.15%
P-glycoprotein substrate - 0.6870 68.70%
CYP3A4 substrate + 0.6678 66.78%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8409 84.09%
CYP3A4 inhibition - 0.8913 89.13%
CYP2C9 inhibition - 0.8567 85.67%
CYP2C19 inhibition - 0.7114 71.14%
CYP2D6 inhibition - 0.9390 93.90%
CYP1A2 inhibition - 0.8126 81.26%
CYP2C8 inhibition - 0.6298 62.98%
CYP inhibitory promiscuity - 0.9613 96.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5945 59.45%
Eye corrosion - 0.9599 95.99%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.6800 68.00%
Skin corrosion - 0.8754 87.54%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4803 48.03%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.5273 52.73%
skin sensitisation - 0.7705 77.05%
Respiratory toxicity - 0.6778 67.78%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5806 58.06%
Acute Oral Toxicity (c) III 0.5725 57.25%
Estrogen receptor binding + 0.8093 80.93%
Androgen receptor binding + 0.5601 56.01%
Thyroid receptor binding + 0.7133 71.33%
Glucocorticoid receptor binding + 0.7152 71.52%
Aromatase binding + 0.6757 67.57%
PPAR gamma + 0.6470 64.70%
Honey bee toxicity - 0.7274 72.74%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5955 59.55%
Fish aquatic toxicity + 0.9333 93.33%

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 98.11% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.55% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.60% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.60% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.30% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 89.53% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.25% 94.80%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.87% 96.61%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.77% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.46% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.48% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.46% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.89% 89.50%
CHEMBL3837 P07711 Cathepsin L 83.23% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.36% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.80% 97.14%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.27% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.22% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.16% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.76% 95.89%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 80.37% 97.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.15% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 162854105
LOTUS LTS0124754
wikiData Q105232128