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Methyl 4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

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 9daec44f-3122-487a-a711-de009bd72ee8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
IUPAC Name methyl 4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES (Canonical) CC(=O)OCC1C(C(C(C(O1)OC2C3C(C(CC3(C(=CO2)C(=O)OC)O)OC(=O)C=CC4=CC=C(C=C4)OC)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OCC1C(C(C(C(O1)OC2C3C(C(CC3(C(=CO2)C(=O)OC)O)OC(=O)C=CC4=CC=C(C=C4)OC)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C35H42O18/c1-17(36)46-16-24-27(48-18(2)37)28(49-19(3)38)29(50-20(4)39)32(51-24)53-33-30-34(5,42)25(14-35(30,43)23(15-47-33)31(41)45-7)52-26(40)13-10-21-8-11-22(44-6)12-9-21/h8-13,15,24-25,27-30,32-33,42-43H,14,16H2,1-7H3
InChI Key KMDQUAQMBDQQHW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H42O18
Molecular Weight 750.70 g/mol
Exact Mass 750.23711449 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 18
H-Bond Donor 2
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4a,7-dihydroxy-6-[3-(4-methoxyphenyl)prop-2-enoyloxy]-7-methyl-1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9245 92.45%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.5245 52.45%
OATP2B1 inhibitior + 0.5691 56.91%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.8952 89.52%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9613 96.13%
P-glycoprotein inhibitior + 0.8301 83.01%
P-glycoprotein substrate - 0.5745 57.45%
CYP3A4 substrate + 0.7166 71.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8778 87.78%
CYP3A4 inhibition - 0.8842 88.42%
CYP2C9 inhibition - 0.8261 82.61%
CYP2C19 inhibition - 0.8810 88.10%
CYP2D6 inhibition - 0.8989 89.89%
CYP1A2 inhibition - 0.7980 79.80%
CYP2C8 inhibition + 0.7058 70.58%
CYP inhibitory promiscuity - 0.7358 73.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5927 59.27%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9123 91.23%
Skin irritation - 0.6843 68.43%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6513 65.13%
Micronuclear - 0.5441 54.41%
Hepatotoxicity - 0.6374 63.74%
skin sensitisation - 0.8251 82.51%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8226 82.26%
Acute Oral Toxicity (c) I 0.5107 51.07%
Estrogen receptor binding + 0.8292 82.92%
Androgen receptor binding + 0.6906 69.06%
Thyroid receptor binding + 0.6250 62.50%
Glucocorticoid receptor binding + 0.7821 78.21%
Aromatase binding + 0.6019 60.19%
PPAR gamma + 0.7752 77.52%
Honey bee toxicity - 0.7734 77.34%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9159 91.59%

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 98.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.29% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.28% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.54% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.03% 94.45%
CHEMBL4208 P20618 Proteasome component C5 92.82% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.73% 97.28%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.44% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.73% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.51% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.41% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.38% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.42% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 83.40% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.81% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 81.84% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 81.68% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.50% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.50% 92.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.72% 85.14%

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.
Duranta erecta

Cross-Links

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PubChem 538049
LOTUS LTS0105491
wikiData Q105142935