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Capensifuranone

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 d303147b-869d-4f22-9aab-bf41800cb013
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-3,4-dimethyl-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H30O2/c1-7-8-11(2)9-12(3)10-13(4)16-14(5)15(6)17(18)19-16/h11-13,16H,7-10H2,1-6H3/t11-,12-,13-,16?/m0/s1
InChI Key QBQDBUSCOQHQQT-YKKKNFCPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H30O2
Molecular Weight 266.40 g/mol
Exact Mass 266.224580195 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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2-[(2S,4S,6S)-4,6-dimethylnonan-2-yl]-3,4-dimethyl-2H-furan-5-one

2D Structure

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2D Structure of Capensifuranone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.9073 90.73%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4503 45.03%
OATP2B1 inhibitior - 0.8518 85.18%
OATP1B1 inhibitior + 0.8878 88.78%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5136 51.36%
P-glycoprotein inhibitior - 0.6844 68.44%
P-glycoprotein substrate - 0.7604 76.04%
CYP3A4 substrate - 0.5500 55.00%
CYP2C9 substrate - 0.5814 58.14%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.6864 68.64%
CYP2C9 inhibition - 0.8450 84.50%
CYP2C19 inhibition - 0.5517 55.17%
CYP2D6 inhibition - 0.8997 89.97%
CYP1A2 inhibition + 0.6301 63.01%
CYP2C8 inhibition - 0.9705 97.05%
CYP inhibitory promiscuity - 0.5106 51.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5675 56.75%
Eye corrosion - 0.8992 89.92%
Eye irritation - 0.6592 65.92%
Skin irritation + 0.6190 61.90%
Skin corrosion - 0.9615 96.15%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3930 39.30%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation + 0.5619 56.19%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity - 0.8222 82.22%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.6689 66.89%
Acute Oral Toxicity (c) III 0.6989 69.89%
Estrogen receptor binding - 0.6506 65.06%
Androgen receptor binding - 0.6175 61.75%
Thyroid receptor binding + 0.5531 55.31%
Glucocorticoid receptor binding - 0.6700 67.00%
Aromatase binding - 0.7570 75.70%
PPAR gamma - 0.6180 61.80%
Honey bee toxicity - 0.9114 91.14%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9893 98.93%

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 96.15% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.71% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.25% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.58% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 87.08% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 86.20% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.70% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.64% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 80.96% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.50% 96.09%

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 21673749
LOTUS LTS0036894
wikiData Q105217948