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1-[2,9a-Bis(1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-8-yl]-2-methylbutan-1-one

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 8c8bcd31-2fb0-418e-bf27-653d903563ee
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
IUPAC Name 1-[2,9a-bis(1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-8-yl]-2-methylbutan-1-one
SMILES (Canonical) CCC(C)C(=O)C1=C2C(=C(C(=C1O)C)OC)CC3CC(OC3(O2)C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7
SMILES (Isomeric) CCC(C)C(=O)C1=C2C(=C(C(=C1O)C)OC)CC3CC(OC3(O2)C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7
InChI InChI=1S/C32H32O9/c1-5-16(2)28(33)27-29(34)17(3)30(35-4)21-11-20-13-24(18-6-8-22-25(10-18)38-14-36-22)40-32(20,41-31(21)27)19-7-9-23-26(12-19)39-15-37-23/h6-10,12,16,20,24,34H,5,11,13-15H2,1-4H3
InChI Key QQKWQUVKXGHNEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H32O9
Molecular Weight 560.60 g/mol
Exact Mass 560.20463259 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[2,9a-Bis(1,3-benzodioxol-5-yl)-7-hydroxy-5-methoxy-6-methyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromen-8-yl]-2-methylbutan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9431 94.31%
Caco-2 - 0.5981 59.81%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7270 72.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7931 79.31%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9745 97.45%
P-glycoprotein inhibitior + 0.9273 92.73%
P-glycoprotein substrate + 0.5155 51.55%
CYP3A4 substrate + 0.6673 66.73%
CYP2C9 substrate - 0.6023 60.23%
CYP2D6 substrate - 0.8158 81.58%
CYP3A4 inhibition + 0.5450 54.50%
CYP2C9 inhibition + 0.6584 65.84%
CYP2C19 inhibition + 0.7079 70.79%
CYP2D6 inhibition - 0.9012 90.12%
CYP1A2 inhibition - 0.8438 84.38%
CYP2C8 inhibition + 0.6324 63.24%
CYP inhibitory promiscuity + 0.7025 70.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4713 47.13%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9249 92.49%
Skin irritation - 0.8405 84.05%
Skin corrosion - 0.9586 95.86%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6955 69.55%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5056 50.56%
skin sensitisation - 0.8078 80.78%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8905 89.05%
Acute Oral Toxicity (c) I 0.3900 39.00%
Estrogen receptor binding + 0.8728 87.28%
Androgen receptor binding + 0.7730 77.30%
Thyroid receptor binding + 0.5756 57.56%
Glucocorticoid receptor binding + 0.8620 86.20%
Aromatase binding + 0.6443 64.43%
PPAR gamma + 0.7372 73.72%
Honey bee toxicity - 0.7824 78.24%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9387 93.87%

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 99.59% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.16% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 97.15% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.97% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.91% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 92.81% 92.62%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.48% 98.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.40% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.38% 96.77%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.16% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.05% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.92% 94.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.62% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.28% 95.56%
CHEMBL2535 P11166 Glucose transporter 87.15% 98.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.84% 89.05%
CHEMBL4208 P20618 Proteasome component C5 86.23% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.52% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.20% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.65% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.42% 99.17%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.30% 85.00%

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.
Hypericum monogynum

Cross-Links

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PubChem 75576372
LOTUS LTS0180026
wikiData Q105225905