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7-[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methyl-6,11-dioxonaphtho[2,3-b][1]benzofuran-1-carbaldehyde

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 fe718b97-fdfe-4b8a-aaaa-71059d2b9b65
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name 7-[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methyl-6,11-dioxonaphtho[2,3-b][1]benzofuran-1-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H20O8/c1-10-6-12(9-25)18-16(7-10)32-24-20(18)22(28)13-4-3-5-15(19(13)23(24)29)31-17-8-14(26)21(27)11(2)30-17/h3-7,9,11,14,17,21,26-27H,8H2,1-2H3/t11?,14-,17-,21-/m0/s1
InChI Key SECZSTGQTBOVMX-NIVNDVJWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H20O8
Molecular Weight 436.40 g/mol
Exact Mass 436.11581759 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2S,4S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3-methyl-6,11-dioxonaphtho[2,3-b][1]benzofuran-1-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9072 90.72%
Caco-2 - 0.6965 69.65%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7608 76.08%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.8605 86.05%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8825 88.25%
P-glycoprotein inhibitior + 0.6477 64.77%
P-glycoprotein substrate + 0.6106 61.06%
CYP3A4 substrate + 0.6689 66.89%
CYP2C9 substrate - 0.6324 63.24%
CYP2D6 substrate - 0.8272 82.72%
CYP3A4 inhibition - 0.8779 87.79%
CYP2C9 inhibition - 0.8651 86.51%
CYP2C19 inhibition - 0.8137 81.37%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.6543 65.43%
CYP2C8 inhibition + 0.4529 45.29%
CYP inhibitory promiscuity - 0.9326 93.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4577 45.77%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9498 94.98%
Skin irritation - 0.7679 76.79%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.5463 54.63%
Human Ether-a-go-go-Related Gene inhibition - 0.7121 71.21%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8361 83.61%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7098 70.98%
Acute Oral Toxicity (c) III 0.4745 47.45%
Estrogen receptor binding + 0.8556 85.56%
Androgen receptor binding + 0.7290 72.90%
Thyroid receptor binding - 0.5940 59.40%
Glucocorticoid receptor binding + 0.7639 76.39%
Aromatase binding - 0.5417 54.17%
PPAR gamma + 0.6989 69.89%
Honey bee toxicity - 0.7637 76.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9433 94.33%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.34% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.74% 95.56%
CHEMBL2581 P07339 Cathepsin D 98.61% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.72% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.88% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.31% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.20% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.18% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.59% 96.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.20% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.60% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 86.85% 94.73%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.10% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.24% 90.71%
CHEMBL2535 P11166 Glucose transporter 85.10% 98.75%
CHEMBL4208 P20618 Proteasome component C5 84.37% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.10% 91.19%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.62% 94.80%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.38% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.13% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.03% 97.21%
CHEMBL4530 P00488 Coagulation factor XIII 82.78% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.74% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.44% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.02% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.54% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.51% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.50% 97.14%

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 163164415
LOTUS LTS0093589
wikiData Q105251022