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2-[6-[[2-[5-[5-(6-Hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]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 18e3429d-dced-43c3-a41a-b255e35f2427
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name 2-[6-[[2-[5-[5-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]propanoic acid
SMILES (Canonical) CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C)C)C)C)OC
SMILES (Isomeric) CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(C)O)C)C)C)C)C)OC
InChI InChI=1S/C40H68O10/c1-21-12-13-28(45-33(21)26(6)36(41)42)18-29-19-30(44-11)27(7)40(47-29)25(5)20-38(9,50-40)32-14-15-37(8,48-32)35-23(3)17-31(46-35)34-22(2)16-24(4)39(10,43)49-34/h21-35,43H,12-20H2,1-11H3,(H,41,42)
InChI Key ZITSQIZMRMDQLE-UHFFFAOYSA-N
Popularity 21 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O10
Molecular Weight 709.00 g/mol
Exact Mass 708.48124836 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.73
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[6-[[2-[5-[5-(6-Hydroxy-3,5,6-trimethyloxan-2-yl)-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]methyl]-3-methyloxan-2-yl]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 + 0.9233 92.33%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8013 80.13%
OATP2B1 inhibitior - 0.8654 86.54%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior - 0.2394 23.94%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.4592 45.92%
P-glycoprotein inhibitior + 0.7900 79.00%
P-glycoprotein substrate - 0.6479 64.79%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 0.5723 57.23%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.9117 91.17%
CYP2C9 inhibition - 0.8686 86.86%
CYP2C19 inhibition - 0.9103 91.03%
CYP2D6 inhibition - 0.9565 95.65%
CYP1A2 inhibition - 0.9318 93.18%
CYP2C8 inhibition + 0.6271 62.71%
CYP inhibitory promiscuity - 0.9382 93.82%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6209 62.09%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.6702 67.02%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3599 35.99%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.9197 91.97%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5870 58.70%
Acute Oral Toxicity (c) I 0.7486 74.86%
Estrogen receptor binding + 0.6386 63.86%
Androgen receptor binding + 0.7442 74.42%
Thyroid receptor binding - 0.5920 59.20%
Glucocorticoid receptor binding + 0.7289 72.89%
Aromatase binding + 0.6943 69.43%
PPAR gamma + 0.7006 70.06%
Honey bee toxicity - 0.7663 76.63%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9047 90.47%

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 99.22% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.63% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 96.18% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.69% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.74% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.72% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.74% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.22% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.86% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 89.40% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.46% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.70% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.07% 91.11%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 87.03% 95.71%
CHEMBL2581 P07339 Cathepsin D 86.90% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.53% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.18% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.70% 96.77%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.56% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.02% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.08% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.67% 97.28%
CHEMBL220 P22303 Acetylcholinesterase 81.66% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.19% 93.56%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.79% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.78% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.12% 99.23%

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 12780140
LOTUS LTS0208196
wikiData Q105377485