N-[1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-3-methylbut-2-enamide

Details

Top
Internal ID 6f29c29a-4202-455d-900c-1b26a51af5f4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
IUPAC Name N-[1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-3-methylbut-2-enamide
SMILES (Canonical) CC(=CC(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7)C
SMILES (Isomeric) CC(=CC(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7)C
InChI InChI=1S/C36H38N2O9/c1-20(2)17-27(39)37-26-11-8-16-38(26)33(40)30-28(21-9-6-5-7-10-21)36(22-12-14-23(43-3)15-13-22)34(41)35(30,42)29-24(47-36)18-25-31(32(29)44-4)46-19-45-25/h5-7,9-10,12-15,17-18,26,28,30,34,41-42H,8,11,16,19H2,1-4H3,(H,37,39)
InChI Key IJAPXRMOHJNENE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H38N2O9
Molecular Weight 642.70 g/mol
Exact Mass 642.25773079 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[1-[1,15-dihydroxy-3-methoxy-12-(4-methoxyphenyl)-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-3-methylbut-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8602 86.02%
Caco-2 - 0.8286 82.86%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4185 41.85%
OATP2B1 inhibitior + 0.8571 85.71%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior + 0.9334 93.34%
MATE1 inhibitior - 0.8100 81.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9940 99.40%
P-glycoprotein inhibitior + 0.8751 87.51%
P-glycoprotein substrate + 0.5745 57.45%
CYP3A4 substrate + 0.7109 71.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8660 86.60%
CYP3A4 inhibition + 0.6813 68.13%
CYP2C9 inhibition - 0.7522 75.22%
CYP2C19 inhibition - 0.7632 76.32%
CYP2D6 inhibition - 0.8035 80.35%
CYP1A2 inhibition - 0.8460 84.60%
CYP2C8 inhibition + 0.7419 74.19%
CYP inhibitory promiscuity - 0.8790 87.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5704 57.04%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9378 93.78%
Skin irritation - 0.7624 76.24%
Skin corrosion - 0.9258 92.58%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6906 69.06%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5233 52.33%
skin sensitisation - 0.8501 85.01%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5740 57.40%
Acute Oral Toxicity (c) III 0.6222 62.22%
Estrogen receptor binding + 0.6815 68.15%
Androgen receptor binding + 0.7957 79.57%
Thyroid receptor binding + 0.5991 59.91%
Glucocorticoid receptor binding + 0.7553 75.53%
Aromatase binding + 0.5322 53.22%
PPAR gamma + 0.6913 69.13%
Honey bee toxicity - 0.7977 79.77%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9661 96.61%

Targets

Top

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 99.74% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.26% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.51% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.16% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.99% 96.77%
CHEMBL4208 P20618 Proteasome component C5 92.86% 90.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.10% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.54% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.50% 93.99%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.38% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.00% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.25% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.44% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.98% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.75% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.74% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.64% 91.19%
CHEMBL240 Q12809 HERG 88.03% 89.76%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.67% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.50% 97.05%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.64% 89.44%
CHEMBL5028 O14672 ADAM10 82.93% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.78% 95.89%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.25% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.08% 91.07%

Plants that contains it

Top
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 edulis

Cross-Links

Top
PubChem 162904612
LOTUS LTS0046761
wikiData Q105113869