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[(1R,9R,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-trien-12-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 3f58ecf8-f1ef-4322-8927-a62b9fa8ca4c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name [(1R,9R,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-trien-12-yl] acetate
SMILES (Canonical) CC=C(C)C(=O)NCCCCNC(=O)C1C(C2(C(C1(C3=C(O2)C=C(C=C3OC)OC)O)OC(=O)C)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)OC(=O)C)C4=CC=C(C=C4)OC)C5=CC=CC=C5
InChI InChI=1S/C38H44N2O9/c1-7-23(2)34(42)39-19-11-12-20-40-35(43)33-31(25-13-9-8-10-14-25)38(26-15-17-27(45-4)18-16-26)36(48-24(3)41)37(33,44)32-29(47-6)21-28(46-5)22-30(32)49-38/h7-10,13-18,21-22,31,33,36,44H,11-12,19-20H2,1-6H3,(H,39,42)(H,40,43)/b23-7+/t31-,33+,36-,37+,38+/m1/s1
InChI Key RZPYHZSHTFLHGJ-GIOCBGODSA-N
Popularity 1 reference 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 4.40
Atomic LogP (AlogP) 4.51
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 [(1R,9R,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-trien-12-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 + 0.7081 70.81%
Caco-2 - 0.8255 82.55%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5351 53.51%
OATP2B1 inhibitior + 0.8587 85.87%
OATP1B1 inhibitior + 0.8310 83.10%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.8100 81.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9921 99.21%
P-glycoprotein inhibitior + 0.8809 88.09%
P-glycoprotein substrate + 0.6268 62.68%
CYP3A4 substrate + 0.6983 69.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8724 87.24%
CYP3A4 inhibition - 0.5684 56.84%
CYP2C9 inhibition - 0.5845 58.45%
CYP2C19 inhibition - 0.6484 64.84%
CYP2D6 inhibition - 0.8582 85.82%
CYP1A2 inhibition - 0.7396 73.96%
CYP2C8 inhibition + 0.8073 80.73%
CYP inhibitory promiscuity - 0.5245 52.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6124 61.24%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9286 92.86%
Skin irritation - 0.7573 75.73%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6447 64.47%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.6719 67.19%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7133 71.33%
Acute Oral Toxicity (c) III 0.5538 55.38%
Estrogen receptor binding + 0.7886 78.86%
Androgen receptor binding + 0.7971 79.71%
Thyroid receptor binding + 0.6347 63.47%
Glucocorticoid receptor binding + 0.7939 79.39%
Aromatase binding + 0.5936 59.36%
PPAR gamma + 0.7540 75.40%
Honey bee toxicity - 0.7881 78.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9087 90.87%

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 99.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.99% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.38% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.09% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.72% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.46% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 92.10% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.01% 96.00%
CHEMBL240 Q12809 HERG 91.81% 89.76%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 91.59% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.42% 99.17%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 91.24% 89.44%
CHEMBL221 P23219 Cyclooxygenase-1 88.64% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.56% 85.14%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 87.94% 85.49%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.47% 95.89%
CHEMBL5028 O14672 ADAM10 86.22% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.06% 91.07%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 85.62% 89.67%
CHEMBL4208 P20618 Proteasome component C5 85.49% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.58% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.04% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.10% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.92% 97.14%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.19% 97.21%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.18% 90.24%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.13% 96.95%
CHEMBL2535 P11166 Glucose transporter 80.39% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.20% 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
Pittosporum tobira

Cross-Links

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PubChem 102302772
LOTUS LTS0041607
wikiData Q105292016