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(2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide

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 04afad1c-8218-46c3-82af-aacb6eb4edd4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name (2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H42N2O9/c1-6-34(2,42)33(41)37-27-13-10-18-38(27)31(39)30-28(21-11-8-7-9-12-21)36(22-14-16-23(44-3)17-15-22)32(40)35(30,43)29-25(46-5)19-24(45-4)20-26(29)47-36/h7-9,11-12,14-17,19-20,27-28,30,32,40,42-43H,6,10,13,18H2,1-5H3,(H,37,41)/t27-,28+,30-,32-,34+,35-,36-/m0/s1
InChI Key AISWAKZPXBFYDF-JUHBSAHWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H42N2O9
Molecular Weight 646.70 g/mol
Exact Mass 646.28903092 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-N-[(2S)-1-[(1R,9R,10S,11R,12S)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-hydroxy-2-methylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7757 77.57%
Caco-2 - 0.8348 83.48%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4579 45.79%
OATP2B1 inhibitior + 0.7162 71.62%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9343 93.43%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8294 82.94%
BSEP inhibitior + 0.9942 99.42%
P-glycoprotein inhibitior + 0.8191 81.91%
P-glycoprotein substrate + 0.6405 64.05%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 0.6047 60.47%
CYP2D6 substrate - 0.7884 78.84%
CYP3A4 inhibition - 0.8395 83.95%
CYP2C9 inhibition - 0.8167 81.67%
CYP2C19 inhibition - 0.8249 82.49%
CYP2D6 inhibition - 0.7849 78.49%
CYP1A2 inhibition - 0.9322 93.22%
CYP2C8 inhibition + 0.7767 77.67%
CYP inhibitory promiscuity - 0.9402 94.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6410 64.10%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9364 93.64%
Skin irritation - 0.7904 79.04%
Skin corrosion - 0.9336 93.36%
Ames mutagenesis - 0.6970 69.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4573 45.73%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5355 53.55%
skin sensitisation - 0.8802 88.02%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6972 69.72%
Acute Oral Toxicity (c) III 0.6148 61.48%
Estrogen receptor binding + 0.7340 73.40%
Androgen receptor binding + 0.7870 78.70%
Thyroid receptor binding + 0.6194 61.94%
Glucocorticoid receptor binding + 0.7186 71.86%
Aromatase binding + 0.5814 58.14%
PPAR gamma + 0.6789 67.89%
Honey bee toxicity - 0.8273 82.73%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.8251 82.51%

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 99.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.14% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.73% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.30% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.54% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.87% 97.14%
CHEMBL4208 P20618 Proteasome component C5 92.06% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.96% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.92% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.03% 99.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.32% 92.62%
CHEMBL1902 P62942 FK506-binding protein 1A 89.78% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.15% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.29% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.23% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.92% 91.07%
CHEMBL5028 O14672 ADAM10 84.75% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.19% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.75% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.19% 93.99%
CHEMBL221 P23219 Cyclooxygenase-1 82.62% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.43% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.80% 96.00%
CHEMBL4531 P17931 Galectin-3 80.15% 96.90%

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.
Aglaia laxiflora

Cross-Links

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PubChem 101027448
LOTUS LTS0141734
wikiData Q104912957