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[(1R,12R,13R,14S,15R)-1-hydroxy-12-(4-methoxyphenyl)-14-[(2R)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate

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 a0bf9c30-8919-4c1e-a0ce-92e383cb0b83
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids
IUPAC Name [(1R,12R,13R,14S,15R)-1-hydroxy-12-(4-methoxyphenyl)-14-[(2R)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H40N2O9/c1-5-21(2)33(41)38-30-12-9-17-39(30)34(42)32-31(23-10-7-6-8-11-23)37(24-13-15-25(44-4)16-14-24)35(47-22(3)40)36(32,43)26-18-28-29(46-20-45-28)19-27(26)48-37/h6-8,10-11,13-16,18-19,21,30-32,35,43H,5,9,12,17,20H2,1-4H3,(H,38,41)/t21-,30-,31+,32-,35-,36+,37+/m1/s1
InChI Key SKTDLYZEHHAZJI-GGWJHTJCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O9
Molecular Weight 656.70 g/mol
Exact Mass 656.27338086 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,12R,13R,14S,15R)-1-hydroxy-12-(4-methoxyphenyl)-14-[(2R)-2-[[(2R)-2-methylbutanoyl]amino]pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8824 88.24%
Caco-2 - 0.8049 80.49%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Nucleus 0.4001 40.01%
OATP2B1 inhibitior - 0.5663 56.63%
OATP1B1 inhibitior + 0.8121 81.21%
OATP1B3 inhibitior + 0.9338 93.38%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8403 84.03%
BSEP inhibitior + 0.9967 99.67%
P-glycoprotein inhibitior + 0.8794 87.94%
P-glycoprotein substrate + 0.6987 69.87%
CYP3A4 substrate + 0.7028 70.28%
CYP2C9 substrate + 0.5971 59.71%
CYP2D6 substrate - 0.8311 83.11%
CYP3A4 inhibition + 0.6723 67.23%
CYP2C9 inhibition - 0.6834 68.34%
CYP2C19 inhibition - 0.7142 71.42%
CYP2D6 inhibition - 0.7193 71.93%
CYP1A2 inhibition - 0.9032 90.32%
CYP2C8 inhibition + 0.7036 70.36%
CYP inhibitory promiscuity - 0.6709 67.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6210 62.10%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9380 93.80%
Skin irritation - 0.7835 78.35%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7094 70.94%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8851 88.51%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5584 55.84%
Acute Oral Toxicity (c) III 0.6103 61.03%
Estrogen receptor binding + 0.7535 75.35%
Androgen receptor binding + 0.8025 80.25%
Thyroid receptor binding + 0.6036 60.36%
Glucocorticoid receptor binding + 0.7757 77.57%
Aromatase binding - 0.5057 50.57%
PPAR gamma + 0.7059 70.59%
Honey bee toxicity - 0.7842 78.42%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9266 92.66%

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 99.61% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.09% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.01% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.23% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.64% 96.77%
CHEMBL4208 P20618 Proteasome component C5 95.82% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.07% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.96% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.86% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.56% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.38% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.43% 97.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 89.74% 99.18%
CHEMBL221 P23219 Cyclooxygenase-1 89.00% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.72% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.58% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 85.34% 91.19%
CHEMBL5028 O14672 ADAM10 84.42% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.37% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.69% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.07% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.78% 96.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.72% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.34% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.57% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.23% 93.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.12% 96.25%

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 elaeagnoidea

Cross-Links

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PubChem 162945245
LOTUS LTS0148863
wikiData Q104667897