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Fusapyrone

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 6d4b2417-4588-4a47-945f-6d4ff62b3f1f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name 3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H54O9/c1-7-8-9-10-11-21(2)14-23(4)16-24(19-35)15-22(3)12-13-28(39)34(5,6)29-18-26(37)30(33(41)43-29)32-31(40)27(38)17-25(20-36)42-32/h12-13,15-16,18,21,24-25,27-28,31-32,35-40H,7-11,14,17,19-20H2,1-6H3/b13-12+,22-15+,23-16-/t21?,24?,25-,27-,28?,31+,32-/m1/s1
InChI Key HEECQDWUNPZALD-PQKWJCQSSA-N
Popularity 10 references in papers

Physical and Chemical Properties

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Molecular Formula C34H54O9
Molecular Weight 606.80 g/mol
Exact Mass 606.37678330 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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MEGxm0_000138
ACon0_000686
ACon1_000518
3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one

2D Structure

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2D Structure of Fusapyrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9478 94.78%
Caco-2 - 0.8412 84.12%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8839 88.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8701 87.01%
OATP1B3 inhibitior + 0.8340 83.40%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior + 0.9026 90.26%
P-glycoprotein inhibitior + 0.7021 70.21%
P-glycoprotein substrate + 0.7331 73.31%
CYP3A4 substrate + 0.6976 69.76%
CYP2C9 substrate + 0.6321 63.21%
CYP2D6 substrate - 0.8609 86.09%
CYP3A4 inhibition - 0.5390 53.90%
CYP2C9 inhibition - 0.8034 80.34%
CYP2C19 inhibition - 0.7358 73.58%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition - 0.7415 74.15%
CYP2C8 inhibition + 0.7002 70.02%
CYP inhibitory promiscuity - 0.8910 89.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6231 62.31%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.7364 73.64%
Skin corrosion - 0.9548 95.48%
Ames mutagenesis - 0.6282 62.82%
Human Ether-a-go-go-Related Gene inhibition + 0.6777 67.77%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8446 84.46%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.6229 62.29%
Acute Oral Toxicity (c) III 0.5154 51.54%
Estrogen receptor binding + 0.8003 80.03%
Androgen receptor binding + 0.6702 67.02%
Thyroid receptor binding - 0.5295 52.95%
Glucocorticoid receptor binding + 0.7024 70.24%
Aromatase binding + 0.6281 62.81%
PPAR gamma + 0.6704 67.04%
Honey bee toxicity - 0.7883 78.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5635 56.35%
Fish aquatic toxicity + 0.9915 99.15%

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 99.33% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.15% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.45% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.70% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.58% 89.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.52% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 94.22% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 94.17% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.11% 93.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.58% 97.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.45% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.81% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.07% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.89% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.19% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.74% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.28% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 89.12% 91.49%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.99% 89.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.46% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.88% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.03% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.02% 89.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.47% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.12% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.26% 96.95%
CHEMBL4581 P52732 Kinesin-like protein 1 82.83% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.15% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.64% 88.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.14% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.82% 96.61%

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 54710122
LOTUS LTS0273326
wikiData Q77491908