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4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-(3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl)dodecanoic 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 dcfd0d33-c746-44ea-a502-49de686bb43f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-(3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl)dodecanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)
InChI Key QTLSHCJDXCYLJK-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O14
Molecular Weight 933.20 g/mol
Exact Mass 932.58610735 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 7.10
Atomic LogP (AlogP) 8.46
H-Bond Acceptor 13
H-Bond Donor 1
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,10-Dimethoxy-5,9-dimethyl-6-oxo-11-(3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl)dodecanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9622 96.22%
Caco-2 - 0.8548 85.48%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7820 78.20%
OATP2B1 inhibitior - 0.7241 72.41%
OATP1B1 inhibitior + 0.8158 81.58%
OATP1B3 inhibitior + 0.9111 91.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9958 99.58%
P-glycoprotein inhibitior + 0.7763 77.63%
P-glycoprotein substrate + 0.7529 75.29%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 0.7993 79.93%
CYP2D6 substrate - 0.9033 90.33%
CYP3A4 inhibition - 0.8333 83.33%
CYP2C9 inhibition - 0.9353 93.53%
CYP2C19 inhibition - 0.9355 93.55%
CYP2D6 inhibition - 0.9483 94.83%
CYP1A2 inhibition - 0.9034 90.34%
CYP2C8 inhibition + 0.6832 68.32%
CYP inhibitory promiscuity - 0.9801 98.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9215 92.15%
Carcinogenicity (trinary) Non-required 0.6963 69.63%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.6264 62.64%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8293 82.93%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8475 84.75%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7784 77.84%
Acute Oral Toxicity (c) III 0.4920 49.20%
Estrogen receptor binding + 0.7656 76.56%
Androgen receptor binding + 0.7272 72.72%
Thyroid receptor binding + 0.5689 56.89%
Glucocorticoid receptor binding + 0.7716 77.16%
Aromatase binding + 0.5322 53.22%
PPAR gamma + 0.7526 75.26%
Honey bee toxicity - 0.6374 63.74%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8412 84.12%

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 97.40% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.37% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.21% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.29% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.21% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.07% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.87% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 87.97% 89.63%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.26% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.49% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 85.91% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.34% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.46% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.10% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.46% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 83.10% 90.17%
CHEMBL2996 Q05655 Protein kinase C delta 81.54% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.65% 82.38%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.63% 99.15%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.44% 96.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.19% 85.00%

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 73746222
LOTUS LTS0177031
wikiData Q105227793