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2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4Z,6R,7S,9S,10Z,12E,14E,16E)-8,9-dihydroxy-18-(2-hydroxy-1-methyl-4-oxo-3-pyridinyl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaenyl]butanamide

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 87251d61-940a-4293-b00f-9c4a5481a55b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
IUPAC Name 2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4Z,6R,7S,9S,10Z,12E,14E,16E)-8,9-dihydroxy-18-(2-hydroxy-1-methyl-4-oxo-3-pyridinyl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaenyl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H62N2O10/c1-10-12-16-24-36-43(6,7)35(49)28-44(54,56-36)32(11-2)41(52)45-26-20-19-22-30(4)40(55-9)31(5)39(51)34(48)23-18-15-13-14-17-21-29(3)38(50)37-33(47)25-27-46(8)42(37)53/h10,12-25,27,31-32,34-36,39-40,48-49,51,53-54H,11,26,28H2,1-9H3,(H,45,52)/b12-10-,15-13+,17-14+,20-19+,23-18-,24-16+,29-21+,30-22-/t31-,32?,34-,35-,36-,39?,40-,44-/m0/s1
InChI Key PWUREWDAWRVNCZ-SUXULKRESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H62N2O10
Molecular Weight 779.00 g/mol
Exact Mass 778.44044618 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 4.90
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4Z,6R,7S,9S,10Z,12E,14E,16E)-8,9-dihydroxy-18-(2-hydroxy-1-methyl-4-oxo-3-pyridinyl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaenyl]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5423 54.23%
Caco-2 - 0.8591 85.91%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4771 47.71%
OATP2B1 inhibitior + 0.5723 57.23%
OATP1B1 inhibitior + 0.8212 82.12%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9576 95.76%
P-glycoprotein inhibitior + 0.7583 75.83%
P-glycoprotein substrate + 0.8168 81.68%
CYP3A4 substrate + 0.7260 72.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition - 0.7919 79.19%
CYP2C9 inhibition - 0.7968 79.68%
CYP2C19 inhibition - 0.7909 79.09%
CYP2D6 inhibition - 0.8592 85.92%
CYP1A2 inhibition - 0.7351 73.51%
CYP2C8 inhibition + 0.6951 69.51%
CYP inhibitory promiscuity - 0.9192 91.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5597 55.97%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7703 77.03%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8519 85.19%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7045 70.45%
Acute Oral Toxicity (c) III 0.6289 62.89%
Estrogen receptor binding + 0.8072 80.72%
Androgen receptor binding + 0.7083 70.83%
Thyroid receptor binding + 0.6222 62.22%
Glucocorticoid receptor binding + 0.7325 73.25%
Aromatase binding + 0.5285 52.85%
PPAR gamma + 0.7567 75.67%
Honey bee toxicity - 0.6703 67.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9270 92.70%

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 99.27% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.46% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.87% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.35% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.63% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.48% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.28% 92.88%
CHEMBL4208 P20618 Proteasome component C5 84.99% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.26% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.50% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.23% 96.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.17% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.07% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.28% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 82.01% 90.17%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.84% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.82% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.32% 92.62%
CHEMBL255 P29275 Adenosine A2b receptor 80.12% 98.59%

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 6450483
LOTUS LTS0233177
wikiData Q105216000