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2-[[2-(3-Carboxypropyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic 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 559d8f74-91ab-4351-81f1-095ccc8b2a06
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 2-[[2-(3-carboxypropyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46O12/c1-16(2)22-11-19-12-30(14-34)21-10-9-17(3)20(21)13-31(19,32(22,30)29(39)40)15-42-28-25(37)33(26(41-5)18(4)43-28)44-23(27(38)45-33)7-6-8-24(35)36/h11,14,16-21,23,25-26,28,37H,6-10,12-13,15H2,1-5H3,(H,35,36)(H,39,40)
InChI Key JBXRTZFEVOCOPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46O12
Molecular Weight 634.70 g/mol
Exact Mass 634.29892690 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[2-(3-Carboxypropyl)-10-hydroxy-6-methoxy-7-methyl-3-oxo-1,4,8-trioxaspiro[4.5]decan-9-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9666 96.66%
Caco-2 - 0.8269 82.69%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6896 68.96%
BSEP inhibitior + 0.7456 74.56%
P-glycoprotein inhibitior + 0.7444 74.44%
P-glycoprotein substrate + 0.6658 66.58%
CYP3A4 substrate + 0.7333 73.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.7583 75.83%
CYP2C9 inhibition - 0.6882 68.82%
CYP2C19 inhibition - 0.8896 88.96%
CYP2D6 inhibition - 0.9444 94.44%
CYP1A2 inhibition - 0.8632 86.32%
CYP2C8 inhibition + 0.7338 73.38%
CYP inhibitory promiscuity - 0.9143 91.43%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5149 51.49%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9176 91.76%
Skin irritation - 0.5229 52.29%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5302 53.02%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7520 75.20%
Acute Oral Toxicity (c) I 0.6563 65.63%
Estrogen receptor binding + 0.7220 72.20%
Androgen receptor binding + 0.7455 74.55%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7818 78.18%
Aromatase binding + 0.7075 70.75%
PPAR gamma + 0.7092 70.92%
Honey bee toxicity - 0.7057 70.57%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9764 97.64%

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 99.09% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.09% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.99% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.85% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.73% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.13% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.10% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.36% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.52% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 89.34% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.46% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.90% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.09% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.64% 96.00%
CHEMBL4208 P20618 Proteasome component C5 85.27% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.97% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.27% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.98% 90.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.02% 99.15%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 81.31% 98.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.24% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.00% 100.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.00% 94.97%

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 162871394
LOTUS LTS0046433
wikiData Q104169376