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Benesudon

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 3e4a69e6-ec2a-48cc-bfc1-47d97bef0ca9
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name (4R,5R,6R)-6-heptyl-4,5-dihydroxy-5-methyl-2-methylidene-4,6-dihydrofuro[2,3-b]pyran-3-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H24O5/c1-4-5-6-7-8-9-11-16(3,19)14(18)12-13(17)10(2)20-15(12)21-11/h11,14,18-19H,2,4-9H2,1,3H3/t11-,14-,16+/m1/s1
InChI Key IOBWHXDKGUYSRG-XFJVYGCCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H24O5
Molecular Weight 296.36 g/mol
Exact Mass 296.16237386 g/mol
Topological Polar Surface Area (TPSA) 76.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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(4R,5R,6R)-6-heptyl-4,5-dihydroxy-5-methyl-2-methylidene-4,6-dihydrofuro(2,3-b)pyran-3-one
(4R,5R,6R)-6-heptyl-4,5-dihydroxy-5-methyl-2-methylidene-4,6-dihydrofuro[2,3-b]pyran-3-one
RefChem:116983
189506-36-3
CHEBI:199783
(4R,5R,6R)-6-heptyl-4,5-dihydroxy-5-methyl-2-methylidene-4,6-dihydrouro[2,3-b]pyran-3-one

2D Structure

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2D Structure of Benesudon

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9593 95.93%
Caco-2 + 0.5743 57.43%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7569 75.69%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.8926 89.26%
OATP1B3 inhibitior + 0.8831 88.31%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.8956 89.56%
P-glycoprotein inhibitior - 0.7990 79.90%
P-glycoprotein substrate - 0.7386 73.86%
CYP3A4 substrate + 0.5693 56.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8070 80.70%
CYP3A4 inhibition + 0.5710 57.10%
CYP2C9 inhibition - 0.8095 80.95%
CYP2C19 inhibition - 0.7431 74.31%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.6108 61.08%
CYP2C8 inhibition - 0.8131 81.31%
CYP inhibitory promiscuity - 0.9011 90.11%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5212 52.12%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.8022 80.22%
Skin irritation + 0.5335 53.35%
Skin corrosion - 0.9004 90.04%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5713 57.13%
Micronuclear - 0.8700 87.00%
Hepatotoxicity + 0.5784 57.84%
skin sensitisation - 0.8189 81.89%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.8166 81.66%
Acute Oral Toxicity (c) III 0.3590 35.90%
Estrogen receptor binding + 0.7790 77.90%
Androgen receptor binding - 0.5114 51.14%
Thyroid receptor binding + 0.6541 65.41%
Glucocorticoid receptor binding + 0.7220 72.20%
Aromatase binding - 0.5353 53.53%
PPAR gamma + 0.7334 73.34%
Honey bee toxicity - 0.8953 89.53%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.7411 74.11%
Fish aquatic toxicity + 0.9926 99.26%

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
CHEMBL2581 P07339 Cathepsin D 92.66% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.66% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 89.04% 85.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.95% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.61% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.47% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 88.08% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.85% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.95% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 84.10% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.02% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.69% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.11% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.99% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.48% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.80% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 80.17% 94.73%

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 10357219
LOTUS LTS0015423
wikiData Q75067805