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Noduliprevenone

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 9754514e-80c1-4a73-86d1-0d25f969cf78
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl (2R)-5-hydroxy-8-[(2S)-5-hydroxy-2-[(1R)-1-hydroxy-4-methoxy-4-oxobutyl]-2-methoxycarbonyl-7-methyl-4-oxo-3H-chromen-6-yl]-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-chromene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H34O15/c1-14-10-16(34)26-17(35)13-33(31(42)45-5,21-7-9-23(39)46-21)48-29(26)25(14)24-15(2)11-19-27(28(24)40)18(36)12-32(47-19,30(41)44-4)20(37)6-8-22(38)43-3/h10-11,20-21,34,37,40H,6-9,12-13H2,1-5H3/t20-,21+,32+,33-/m1/s1
InChI Key KEMIXLHAMVUKQQ-ZVAPWKIXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H34O15
Molecular Weight 670.60 g/mol
Exact Mass 670.18977037 g/mol
Topological Polar Surface Area (TPSA) 218.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.16
H-Bond Acceptor 15
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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methyl (2R)-5-hydroxy-8-[(2S)-5-hydroxy-2-[(1R)-1-hydroxy-4-methoxy-4-oxobutyl]-2-methoxycarbonyl-7-methyl-4-oxo-3H-chromen-6-yl]-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-chromene-2-carboxylate
methyl (2R)-5-hydroxy-8-((2S)-5-hydroxy-2-((1R)-1-hydroxy-4-methoxy-4-oxobutyl)-2-methoxycarbonyl-7-methyl-4-oxo-3H-chromen-6-yl)-7-methyl-4-oxo-2-((2S)-5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
RefChem:166343
CHEBI:213475

2D Structure

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2D Structure of Noduliprevenone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9509 95.09%
Caco-2 - 0.8146 81.46%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8382 83.82%
OATP2B1 inhibitior - 0.5741 57.41%
OATP1B1 inhibitior + 0.8220 82.20%
OATP1B3 inhibitior - 0.2687 26.87%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior + 0.8191 81.91%
P-glycoprotein substrate + 0.6016 60.16%
CYP3A4 substrate + 0.6772 67.72%
CYP2C9 substrate - 0.5839 58.39%
CYP2D6 substrate - 0.8351 83.51%
CYP3A4 inhibition - 0.8237 82.37%
CYP2C9 inhibition - 0.8635 86.35%
CYP2C19 inhibition - 0.8932 89.32%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.7992 79.92%
CYP2C8 inhibition + 0.6139 61.39%
CYP inhibitory promiscuity - 0.8877 88.77%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5081 50.81%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9100 91.00%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7386 73.86%
Micronuclear - 0.6541 65.41%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.9214 92.14%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7854 78.54%
Acute Oral Toxicity (c) II 0.4997 49.97%
Estrogen receptor binding + 0.8054 80.54%
Androgen receptor binding + 0.7390 73.90%
Thyroid receptor binding + 0.5792 57.92%
Glucocorticoid receptor binding + 0.8009 80.09%
Aromatase binding + 0.7452 74.52%
PPAR gamma + 0.6523 65.23%
Honey bee toxicity - 0.7921 79.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9819 98.19%

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 99.76% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.75% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.32% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.05% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.83% 96.21%
CHEMBL2581 P07339 Cathepsin D 92.23% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.10% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.29% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.82% 91.07%
CHEMBL4208 P20618 Proteasome component C5 88.82% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.76% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.36% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.25% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.97% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.60% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.56% 92.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.44% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.32% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 84.86% 93.18%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.72% 90.71%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 83.93% 95.55%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.72% 80.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.21% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.20% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.08% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.33% 92.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.31% 95.17%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.84% 93.04%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.61% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 80.33% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 25156631
LOTUS LTS0207751
wikiData Q105140046