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(2S)-N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-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-hydroxy-2-methylbutanamide

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 a765d181-a151-4fc1-bc8b-5042b7f9ff5b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids
IUPAC Name (2S)-N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-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-hydroxy-2-methylbutanamide
SMILES (Canonical) CCC(C)(C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=CC5=C(C=C4O3)OCO5)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7)O
SMILES (Isomeric) CC[C@@](C)(C(=O)N[C@@H]1CCCN1C(=O)[C@H]2[C@@H]([C@]3([C@@H]([C@@]2(C4=CC5=C(C=C4O3)OCO5)O)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7)O
InChI InChI=1S/C35H38N2O9/c1-4-33(2,41)32(40)36-27-11-8-16-37(27)30(38)29-28(20-9-6-5-7-10-20)35(21-12-14-22(43-3)15-13-21)31(39)34(29,42)23-17-25-26(45-19-44-25)18-24(23)46-35/h5-7,9-10,12-15,17-18,27-29,31,39,41-42H,4,8,11,16,19H2,1-3H3,(H,36,40)/t27-,28-,29+,31+,33-,34-,35-/m0/s1
InChI Key FKUORNTXVMLYHC-HDGAKSSQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H38N2O9
Molecular Weight 630.70 g/mol
Exact Mass 630.25773079 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2S)-1-[(1R,12R,13R,14S,15R)-1,15-dihydroxy-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-hydroxy-2-methylbutanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7354 73.54%
Caco-2 - 0.8399 83.99%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3503 35.03%
OATP2B1 inhibitior + 0.7144 71.44%
OATP1B1 inhibitior + 0.8250 82.50%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8794 87.94%
BSEP inhibitior + 0.9923 99.23%
P-glycoprotein inhibitior + 0.8054 80.54%
P-glycoprotein substrate + 0.6311 63.11%
CYP3A4 substrate + 0.7151 71.51%
CYP2C9 substrate - 0.6038 60.38%
CYP2D6 substrate - 0.8214 82.14%
CYP3A4 inhibition + 0.5154 51.54%
CYP2C9 inhibition - 0.7758 77.58%
CYP2C19 inhibition - 0.7659 76.59%
CYP2D6 inhibition - 0.7327 73.27%
CYP1A2 inhibition - 0.9118 91.18%
CYP2C8 inhibition + 0.7767 77.67%
CYP inhibitory promiscuity - 0.8408 84.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6286 62.86%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9406 94.06%
Skin irritation - 0.7815 78.15%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.7024 70.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4864 48.64%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5858 58.58%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6300 63.00%
Acute Oral Toxicity (c) III 0.6144 61.44%
Estrogen receptor binding + 0.7037 70.37%
Androgen receptor binding + 0.7961 79.61%
Thyroid receptor binding + 0.6032 60.32%
Glucocorticoid receptor binding + 0.6851 68.51%
Aromatase binding + 0.5233 52.33%
PPAR gamma + 0.6428 64.28%
Honey bee toxicity - 0.8174 81.74%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8600 86.00%

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 99.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.70% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.05% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.74% 95.56%
CHEMBL4208 P20618 Proteasome component C5 94.69% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.63% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.92% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.47% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.94% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.04% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.92% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.41% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.08% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.70% 99.18%
CHEMBL221 P23219 Cyclooxygenase-1 83.96% 90.17%
CHEMBL5028 O14672 ADAM10 82.70% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.90% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.82% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.25% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.94% 93.99%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.22% 97.50%

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 elaeagnoidea

Cross-Links

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PubChem 163187392
LOTUS LTS0015040
wikiData Q104667650