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[1-Hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(3-methylbutanoylamino)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 687a28ad-efac-405e-9510-d5686b7226d5
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
IUPAC Name [1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(3-methylbutanoylamino)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) CC(C)CC(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)OC(=O)C)C6=CC=C(C=C6)OC)C7=CC=CC=C7
SMILES (Isomeric) CC(C)CC(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)OC(=O)C)C6=CC=C(C=C6)OC)C7=CC=CC=C7
InChI InChI=1S/C38H42N2O10/c1-21(2)18-29(42)39-28-12-9-17-40(28)35(43)32-30(23-10-7-6-8-11-23)38(24-13-15-25(45-4)16-14-24)36(49-22(3)41)37(32,44)31-26(50-38)19-27-33(34(31)46-5)48-20-47-27/h6-8,10-11,13-16,19,21,28,30,32,36,44H,9,12,17-18,20H2,1-5H3,(H,39,42)
InChI Key CKBNTTYCPYJUBL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O10
Molecular Weight 686.70 g/mol
Exact Mass 686.28394554 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.36
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-Hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(3-methylbutanoylamino)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 + 0.8991 89.91%
Caco-2 - 0.8153 81.53%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3793 37.93%
OATP2B1 inhibitior + 0.7165 71.65%
OATP1B1 inhibitior + 0.8441 84.41%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8609 86.09%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8799 87.99%
P-glycoprotein substrate + 0.6905 69.05%
CYP3A4 substrate + 0.7178 71.78%
CYP2C9 substrate + 0.5971 59.71%
CYP2D6 substrate - 0.8311 83.11%
CYP3A4 inhibition + 0.7156 71.56%
CYP2C9 inhibition - 0.7159 71.59%
CYP2C19 inhibition - 0.6251 62.51%
CYP2D6 inhibition - 0.7386 73.86%
CYP1A2 inhibition - 0.9306 93.06%
CYP2C8 inhibition + 0.7481 74.81%
CYP inhibitory promiscuity - 0.7344 73.44%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6071 60.71%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9357 93.57%
Skin irritation - 0.7887 78.87%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6884 68.84%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8855 88.55%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5917 59.17%
Acute Oral Toxicity (c) III 0.6160 61.60%
Estrogen receptor binding + 0.7446 74.46%
Androgen receptor binding + 0.7922 79.22%
Thyroid receptor binding + 0.6207 62.07%
Glucocorticoid receptor binding + 0.8068 80.68%
Aromatase binding + 0.6218 62.18%
PPAR gamma + 0.7436 74.36%
Honey bee toxicity - 0.7735 77.35%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9292 92.92%

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 99.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.96% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.48% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.78% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.88% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.57% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.80% 96.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.73% 99.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.52% 92.62%
CHEMBL204 P00734 Thrombin 92.01% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.21% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.19% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 89.39% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.05% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.07% 97.14%
CHEMBL4208 P20618 Proteasome component C5 88.04% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.99% 93.99%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.61% 89.44%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.33% 96.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.78% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.68% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL5028 O14672 ADAM10 85.01% 97.50%
CHEMBL2535 P11166 Glucose transporter 84.98% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.97% 93.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.36% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.96% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.92% 96.47%

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 edulis

Cross-Links

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PubChem 162914937
LOTUS LTS0060064
wikiData Q104962096