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[(1S,9S,10R,11S,12S)-11-(4-benzamidobutylcarbamoyl)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-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 21fe1e23-da9d-4152-8779-71b4fcb86661
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name [(1S,9S,10R,11S,12S)-11-(4-benzamidobutylcarbamoyl)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H42N2O9/c1-25(43)50-38-39(46)34-31(49-4)23-30(48-3)24-32(34)51-40(38,28-17-19-29(47-2)20-18-28)33(26-13-7-5-8-14-26)35(39)37(45)42-22-12-11-21-41-36(44)27-15-9-6-10-16-27/h5-10,13-20,23-24,33,35,38,46H,11-12,21-22H2,1-4H3,(H,41,44)(H,42,45)/t33-,35+,38-,39+,40+/m0/s1
InChI Key ATBNEOBCDJFLSX-QLJJAQAQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H42N2O9
Molecular Weight 694.80 g/mol
Exact Mass 694.28903092 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.86
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 [(1S,9S,10R,11S,12S)-11-(4-benzamidobutylcarbamoyl)-1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-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 + 0.5833 58.33%
Caco-2 - 0.8365 83.65%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4831 48.31%
OATP2B1 inhibitior + 0.8601 86.01%
OATP1B1 inhibitior + 0.8564 85.64%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9883 98.83%
P-glycoprotein inhibitior + 0.8801 88.01%
P-glycoprotein substrate + 0.6943 69.43%
CYP3A4 substrate + 0.7006 70.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8267 82.67%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.6703 67.03%
CYP2C19 inhibition - 0.6694 66.94%
CYP2D6 inhibition - 0.8143 81.43%
CYP1A2 inhibition - 0.7585 75.85%
CYP2C8 inhibition + 0.8160 81.60%
CYP inhibitory promiscuity - 0.5373 53.73%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6628 66.28%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9288 92.88%
Skin irritation - 0.7791 77.91%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6482 64.82%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6508 65.08%
skin sensitisation - 0.8858 88.58%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6167 61.67%
Acute Oral Toxicity (c) III 0.5822 58.22%
Estrogen receptor binding + 0.8056 80.56%
Androgen receptor binding + 0.7976 79.76%
Thyroid receptor binding + 0.6183 61.83%
Glucocorticoid receptor binding + 0.7844 78.44%
Aromatase binding + 0.5765 57.65%
PPAR gamma + 0.7784 77.84%
Honey bee toxicity - 0.8101 81.01%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.7337 73.37%

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 98.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 96.12% 87.67%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.38% 81.11%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 94.80% 89.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.98% 95.56%
CHEMBL240 Q12809 HERG 92.79% 89.76%
CHEMBL340 P08684 Cytochrome P450 3A4 92.08% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.84% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.60% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.45% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.21% 96.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.82% 94.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.65% 89.67%
CHEMBL4208 P20618 Proteasome component C5 89.62% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 89.36% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.20% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.07% 95.89%
CHEMBL2535 P11166 Glucose transporter 87.81% 98.75%
CHEMBL5028 O14672 ADAM10 87.15% 97.50%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.19% 85.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.97% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.98% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.02% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.80% 95.50%
CHEMBL1255126 O15151 Protein Mdm4 81.58% 90.20%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.38% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162851494
LOTUS LTS0093437
wikiData Q104918267