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(2R)-N-[(2E,4E,6R,7R,8R,9S,10E,12E,14E,16E)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaenyl]-2-[(2R,4S,6R)-4-hydroxy-2-methoxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]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 4807c011-a24f-4941-9caa-1d7dd7c56a7c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones
IUPAC Name (2R)-N-[(2E,4E,6R,7R,8R,9S,10E,12E,14E,16E)-8,9-dihydroxy-18-(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-6-methoxy-5,7,17-trimethyl-18-oxooctadeca-2,4,10,12,14,16-hexaenyl]-2-[(2R,4S,6R)-4-hydroxy-2-methoxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H64N2O10/c1-11-13-17-25-37-44(6,7)36(50)29-45(56-10,57-37)33(12-2)42(53)46-27-21-20-23-31(4)41(55-9)32(5)40(52)35(49)24-19-16-14-15-18-22-30(3)39(51)38-34(48)26-28-47(8)43(38)54/h11,13-26,28,32-33,35-37,40-41,48-50,52H,12,27,29H2,1-10H3,(H,46,53)/b13-11+,16-14+,18-15+,21-20+,24-19+,25-17+,30-22+,31-23+/t32-,33+,35+,36+,37-,40-,41+,45-/m1/s1
InChI Key PNAPQJHXPKPELJ-UAYVCHNRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H64N2O10
Molecular Weight 793.00 g/mol
Exact Mass 792.45609624 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.56
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6827 68.27%
Caco-2 - 0.8578 85.78%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5394 53.94%
OATP2B1 inhibitior + 0.5727 57.27%
OATP1B1 inhibitior + 0.8204 82.04%
OATP1B3 inhibitior + 0.9240 92.40%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9585 95.85%
P-glycoprotein inhibitior + 0.7619 76.19%
P-glycoprotein substrate + 0.8084 80.84%
CYP3A4 substrate + 0.7274 72.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8731 87.31%
CYP3A4 inhibition - 0.6544 65.44%
CYP2C9 inhibition - 0.7805 78.05%
CYP2C19 inhibition - 0.7885 78.85%
CYP2D6 inhibition - 0.8557 85.57%
CYP1A2 inhibition - 0.7217 72.17%
CYP2C8 inhibition + 0.7307 73.07%
CYP inhibitory promiscuity - 0.9252 92.52%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5468 54.68%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7800 78.00%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8054 80.54%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8548 85.48%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7066 70.66%
Acute Oral Toxicity (c) III 0.6329 63.29%
Estrogen receptor binding + 0.8075 80.75%
Androgen receptor binding + 0.7318 73.18%
Thyroid receptor binding + 0.6389 63.89%
Glucocorticoid receptor binding + 0.7371 73.71%
Aromatase binding + 0.5490 54.90%
PPAR gamma + 0.7593 75.93%
Honey bee toxicity - 0.6710 67.10%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9404 94.04%

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 99.21% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.68% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.76% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.32% 92.88%
CHEMBL255 P29275 Adenosine A2b receptor 89.56% 98.59%
CHEMBL1937 Q92769 Histone deacetylase 2 88.52% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.71% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.69% 99.23%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.47% 91.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.11% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.74% 91.07%
CHEMBL4208 P20618 Proteasome component C5 84.35% 90.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.08% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.50% 93.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.47% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.43% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.40% 91.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.31% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.07% 97.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.96% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.00% 90.71%

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 162919927
LOTUS LTS0221949
wikiData Q105211852