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10-[2-(4-Carboxy-3-methylbuta-1,3-dienyl)-3-(4-methoxy-4-oxobut-2-enoyl)oxy-9-methyl-3-pentyl-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 307814d0-3a71-4777-9806-33f96bdf3d1a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 10-[2-(4-carboxy-3-methylbuta-1,3-dienyl)-3-(4-methoxy-4-oxobut-2-enoyl)oxy-9-methyl-3-pentyl-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/C38H54O11/c1-7-8-9-21-37(49-36(45)19-18-35(44)46-6)23-24-38(48-32(37)16-12-27(3)25-34(42)43)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-19,25,28-32,39H,7-9,15,20-24H2,1-6H3,(H,40,41)(H,42,43)
InChI Key AMAZPXYDECRRKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O11
Molecular Weight 686.80 g/mol
Exact Mass 686.36661253 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 6.39
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 17

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-(4-methoxy-4-oxobut-2-enoyl)oxy-9-methyl-3-pentyl-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 + 0.9413 94.13%
Caco-2 - 0.8464 84.64%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7777 77.77%
OATP2B1 inhibitior + 0.5664 56.64%
OATP1B1 inhibitior + 0.8364 83.64%
OATP1B3 inhibitior + 0.8860 88.60%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9878 98.78%
P-glycoprotein inhibitior + 0.8243 82.43%
P-glycoprotein substrate + 0.7189 71.89%
CYP3A4 substrate + 0.7204 72.04%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.9011 90.11%
CYP3A4 inhibition - 0.7995 79.95%
CYP2C9 inhibition - 0.9447 94.47%
CYP2C19 inhibition - 0.8996 89.96%
CYP2D6 inhibition - 0.9317 93.17%
CYP1A2 inhibition - 0.9276 92.76%
CYP2C8 inhibition + 0.7161 71.61%
CYP inhibitory promiscuity - 0.9257 92.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6364 63.64%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9239 92.39%
Skin irritation - 0.5961 59.61%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7328 73.28%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5659 56.59%
skin sensitisation - 0.8365 83.65%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.4565 45.65%
Acute Oral Toxicity (c) III 0.5444 54.44%
Estrogen receptor binding + 0.8521 85.21%
Androgen receptor binding + 0.7152 71.52%
Thyroid receptor binding + 0.5867 58.67%
Glucocorticoid receptor binding + 0.8347 83.47%
Aromatase binding + 0.6035 60.35%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.7365 73.65%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5540 55.40%
Fish aquatic toxicity + 0.9739 97.39%

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 98.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.56% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.09% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.26% 96.47%
CHEMBL299 P17252 Protein kinase C alpha 93.74% 98.03%
CHEMBL233 P35372 Mu opioid receptor 92.98% 97.93%
CHEMBL2581 P07339 Cathepsin D 91.93% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.92% 96.61%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.91% 95.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 91.77% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.62% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.91% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.23% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.73% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.31% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 86.07% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.07% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 85.58% 92.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.54% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.38% 100.00%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.23% 91.67%
CHEMBL2474 P53582 Methionine aminopeptidase 1 84.86% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.74% 86.33%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.22% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.20% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.00% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 83.41% 94.73%
CHEMBL5028 O14672 ADAM10 82.71% 97.50%
CHEMBL3776 Q14790 Caspase-8 82.69% 97.06%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.15% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.24% 94.33%

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 163061312
LOTUS LTS0247996
wikiData Q104085438