PlantaeDB Logo
Login Sign-up

N-[(2S)-1-[(1R,13R,14S,15R)-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]-2-methylpropanamide

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

Top
Internal ID 2a4e1f30-1bee-41a5-854f-da2dcfd2bad5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
IUPAC Name N-[(2S)-1-[(1R,13R,14S,15R)-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]-2-methylpropanamide
SMILES (Canonical) CC(C)C(=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
SMILES (Isomeric) CC(C)C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H](C3([C@@H]([C@@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7
InChI InChI=1S/C35H38N2O9/c1-19(2)31(38)36-25-11-8-16-37(25)32(39)28-26(20-9-6-5-7-10-20)35(21-12-14-22(42-3)15-13-21)33(40)34(28,41)27-23(46-35)17-24-29(30(27)43-4)45-18-44-24/h5-7,9-10,12-15,17,19,25-26,28,33,40-41H,8,11,16,18H2,1-4H3,(H,36,38)/t25-,26-,28+,33+,34-,35?/m0/s1
InChI Key HAFLZKVDLUXIRO-YJBWZJEPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H38N2O9
Molecular Weight 630.70 g/mol
Exact Mass 630.25773079 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.40
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-[(2S)-1-[(1R,13R,14S,15R)-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]-2-methylpropanamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7201 72.01%
Caco-2 - 0.8241 82.41%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Nucleus 0.3555 35.55%
OATP2B1 inhibitior - 0.5716 57.16%
OATP1B1 inhibitior + 0.8685 86.85%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9862 98.62%
P-glycoprotein inhibitior + 0.8703 87.03%
P-glycoprotein substrate + 0.5989 59.89%
CYP3A4 substrate + 0.7045 70.45%
CYP2C9 substrate - 0.6038 60.38%
CYP2D6 substrate - 0.8214 82.14%
CYP3A4 inhibition + 0.7329 73.29%
CYP2C9 inhibition - 0.7408 74.08%
CYP2C19 inhibition - 0.7316 73.16%
CYP2D6 inhibition - 0.7287 72.87%
CYP1A2 inhibition - 0.8662 86.62%
CYP2C8 inhibition + 0.6777 67.77%
CYP inhibitory promiscuity - 0.8702 87.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6297 62.97%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9380 93.80%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6777 67.77%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5023 50.23%
skin sensitisation - 0.8684 86.84%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6289 62.89%
Acute Oral Toxicity (c) III 0.6156 61.56%
Estrogen receptor binding + 0.6712 67.12%
Androgen receptor binding + 0.7940 79.40%
Thyroid receptor binding + 0.5649 56.49%
Glucocorticoid receptor binding + 0.6988 69.88%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6025 60.25%
Honey bee toxicity - 0.8166 81.66%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8999 89.99%

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 99.60% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.62% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.05% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.71% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.32% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.79% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.35% 97.14%
CHEMBL204 P00734 Thrombin 93.25% 96.01%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.91% 99.18%
CHEMBL4208 P20618 Proteasome component C5 92.70% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.65% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.96% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.77% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.99% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 87.20% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.10% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 86.90% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.06% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.04% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.36% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.13% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.19% 95.89%
CHEMBL5028 O14672 ADAM10 83.71% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.64% 89.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.18% 98.33%
CHEMBL2535 P11166 Glucose transporter 82.13% 98.75%

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 163185214
LOTUS LTS0031250
wikiData Q105024841