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10-[2-(4-Carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic 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 94d87870-e284-41c6-b484-b8f5b440a7d4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 10-[2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H56O11/c1-6-7-8-9-21-37(49-36(46)19-18-34(42)43)23-24-38(48-32(37)16-12-27(3)25-35(44)45)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-17,25,28-32,39H,6-9,15,18-24H2,1-5H3,(H,40,41)(H,42,43)(H,44,45)
InChI Key RNSOUQJWDFQKBO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56O11
Molecular Weight 688.80 g/mol
Exact Mass 688.38226260 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 6.91
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[2-(4-Carboxy-3-methylbuta-1,3-dienyl)-3-(3-carboxypropanoyloxy)-3-hexyl-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9664 96.64%
Caco-2 - 0.8459 84.59%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8013 80.13%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8156 81.56%
OATP1B3 inhibitior + 0.8333 83.33%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9751 97.51%
P-glycoprotein inhibitior + 0.8016 80.16%
P-glycoprotein substrate + 0.7070 70.70%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.9028 90.28%
CYP3A4 inhibition - 0.6480 64.80%
CYP2C9 inhibition - 0.9314 93.14%
CYP2C19 inhibition - 0.9072 90.72%
CYP2D6 inhibition - 0.9429 94.29%
CYP1A2 inhibition - 0.9552 95.52%
CYP2C8 inhibition + 0.7194 71.94%
CYP inhibitory promiscuity - 0.9522 95.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6644 66.44%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9260 92.60%
Skin irritation - 0.5126 51.26%
Skin corrosion - 0.9408 94.08%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6478 64.78%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5409 54.09%
skin sensitisation - 0.8245 82.45%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7441 74.41%
Acute Oral Toxicity (c) III 0.4786 47.86%
Estrogen receptor binding + 0.8594 85.94%
Androgen receptor binding + 0.6849 68.49%
Thyroid receptor binding + 0.5231 52.31%
Glucocorticoid receptor binding + 0.8072 80.72%
Aromatase binding + 0.6057 60.57%
PPAR gamma + 0.7222 72.22%
Honey bee toxicity - 0.7377 73.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9832 98.32%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.31% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.65% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 96.68% 89.63%
CHEMBL299 P17252 Protein kinase C alpha 95.82% 98.03%
CHEMBL2581 P07339 Cathepsin D 94.27% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.70% 99.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 93.38% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.62% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.95% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.76% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.37% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 89.25% 92.50%
CHEMBL2061 P19793 Retinoid X receptor alpha 89.18% 91.67%
CHEMBL3776 Q14790 Caspase-8 88.57% 97.06%
CHEMBL236 P41143 Delta opioid receptor 88.35% 99.35%
CHEMBL233 P35372 Mu opioid receptor 88.25% 97.93%
CHEMBL1870 P28702 Retinoid X receptor beta 87.97% 95.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.77% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.39% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.36% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 87.35% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.27% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.85% 96.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.18% 82.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.02% 92.86%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.81% 97.86%
CHEMBL2004 P48443 Retinoid X receptor gamma 81.55% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.49% 96.61%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.58% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.26% 89.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.19% 95.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 75952320
LOTUS LTS0265329
wikiData Q104196786