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Muricatocin B

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 2498cf53-6087-4f0b-af12-7f6b6460a5c9
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name 2-methyl-4-[2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
SMILES (Canonical) CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
SMILES (Isomeric) CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CCCCCC(CC2=CC(OC2=O)C)O)O)O)O)O
InChI InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-15-18-31(39)33-21-22-34(43-33)32(40)20-19-30(38)25-29(37)17-14-12-13-16-28(36)24-27-23-26(2)42-35(27)41/h23,26,28-34,36-40H,3-22,24-25H2,1-2H3
InChI Key QAIKIRDKCUWJQV-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C35H64O8
Molecular Weight 612.90 g/mol
Exact Mass 612.46011900 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.03
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 26

Synonyms

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Muricatocin A
167172-79-4
Muricatocin C
2-methyl-4-[2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl]-2H-furan-5-one
5-Methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-2(5H)-furanone
DTXSID20937288
2(5H)-Furanone, 5-methyl-3-(2,8,10,13-tetrahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-
5-Methyl-3-{2,8,10,13-tetrahydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]tridecyl}furan-2(5H)-one

2D Structure

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2D Structure of Muricatocin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9197 91.97%
Caco-2 - 0.8542 85.42%
Blood Brain Barrier + 0.5105 51.05%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6650 66.50%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7570 75.70%
BSEP inhibitior - 0.5378 53.78%
P-glycoprotein inhibitior + 0.5802 58.02%
P-glycoprotein substrate - 0.5487 54.87%
CYP3A4 substrate + 0.6223 62.23%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.6137 61.37%
CYP2C9 inhibition - 0.8719 87.19%
CYP2C19 inhibition - 0.5226 52.26%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.8221 82.21%
CYP2C8 inhibition - 0.7772 77.72%
CYP inhibitory promiscuity - 0.8367 83.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6101 61.01%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.5257 52.57%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.7337 73.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4746 47.46%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5054 50.54%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7815 78.15%
Acute Oral Toxicity (c) III 0.4019 40.19%
Estrogen receptor binding + 0.6535 65.35%
Androgen receptor binding + 0.5648 56.48%
Thyroid receptor binding - 0.6462 64.62%
Glucocorticoid receptor binding - 0.6049 60.49%
Aromatase binding + 0.5315 53.15%
PPAR gamma - 0.5743 57.43%
Honey bee toxicity - 0.9330 93.30%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6703 67.03%
Fish aquatic toxicity + 0.9612 96.12%

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 98.44% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.31% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.42% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.91% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.17% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 89.17% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.78% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.66% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.46% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 88.33% 89.63%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.24% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.04% 92.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.72% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.56% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.30% 90.71%
CHEMBL1907 P15144 Aminopeptidase N 83.78% 93.31%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.02% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.12% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.00% 97.29%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.76% 97.14%

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.
Annona montana
Annona muricata

Cross-Links

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PubChem 133072
NPASS NPC229501
LOTUS LTS0190359
wikiData Q82913492