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methyl (1S,9S,10S,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[4-[[(E)-2-methylbut-2-enoyl]amino]butylcarbamoyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate

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 05acc16c-45b6-49e1-98b3-00920acc2cd4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name methyl (1S,9S,10S,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[4-[[(E)-2-methylbut-2-enoyl]amino]butylcarbamoyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
SMILES (Canonical) CC=C(C)C(=O)NCCCCNC(=O)C1C(C2(C(C1(C3=C(O2)C=C(C=C3OC)OC)O)C(=O)OC)C4=CC=C(C=C4)OC)C5=CC=CC=C5
SMILES (Isomeric) C/C=C(\C)/C(=O)NCCCCNC(=O)[C@@H]1[C@H]([C@]2([C@@H]([C@@]1(C3=C(O2)C=C(C=C3OC)OC)O)C(=O)OC)C4=CC=C(C=C4)OC)C5=CC=CC=C5
InChI InChI=1S/C38H44N2O9/c1-7-23(2)34(41)39-19-11-12-20-40-35(42)32-30(24-13-9-8-10-14-24)38(25-15-17-26(45-3)18-16-25)33(36(43)48-6)37(32,44)31-28(47-5)21-27(46-4)22-29(31)49-38/h7-10,13-18,21-22,30,32-33,44H,11-12,19-20H2,1-6H3,(H,39,41)(H,40,42)/b23-7+/t30-,32+,33-,37+,38+/m1/s1
InChI Key JADJHPAWFLTVMU-ZPWYWJMPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H44N2O9
Molecular Weight 672.80 g/mol
Exact Mass 672.30468099 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,9S,10S,11R,12R)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[4-[[(E)-2-methylbut-2-enoyl]amino]butylcarbamoyl]-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7719 77.19%
Caco-2 - 0.8280 82.80%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6735 67.35%
OATP2B1 inhibitior + 0.7168 71.68%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.8100 81.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9946 99.46%
P-glycoprotein inhibitior + 0.8746 87.46%
P-glycoprotein substrate + 0.6053 60.53%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.5924 59.24%
CYP2C9 inhibition - 0.5626 56.26%
CYP2C19 inhibition - 0.6180 61.80%
CYP2D6 inhibition - 0.8418 84.18%
CYP1A2 inhibition - 0.6629 66.29%
CYP2C8 inhibition + 0.7930 79.30%
CYP inhibitory promiscuity + 0.5566 55.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6139 61.39%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.7678 76.78%
Skin corrosion - 0.9316 93.16%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7765 77.65%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6344 63.44%
skin sensitisation - 0.8591 85.91%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6849 68.49%
Acute Oral Toxicity (c) III 0.5483 54.83%
Estrogen receptor binding + 0.7883 78.83%
Androgen receptor binding + 0.8146 81.46%
Thyroid receptor binding + 0.6336 63.36%
Glucocorticoid receptor binding + 0.7883 78.83%
Aromatase binding + 0.6011 60.11%
PPAR gamma + 0.7490 74.90%
Honey bee toxicity - 0.7407 74.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9294 92.94%

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 99.77% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.43% 98.95%
CHEMBL240 Q12809 HERG 96.22% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.63% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.08% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.93% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 92.15% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 91.65% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.42% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.02% 99.17%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.38% 85.49%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.21% 94.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.51% 94.00%
CHEMBL4208 P20618 Proteasome component C5 84.45% 90.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.36% 89.44%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.08% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.02% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.25% 92.62%
CHEMBL5028 O14672 ADAM10 82.71% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.01% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.70% 97.21%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.45% 90.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.22% 91.07%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.66% 100.00%

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 grandis

Cross-Links

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PubChem 102005037
LOTUS LTS0009733
wikiData Q105123698