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Goniotrionin

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 8ed14f6d-c4f5-4522-afed-9d103fadb6f5
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name (2S)-4-[(2R)-7-[(2R,5S)-5-[(Z,1S,3S)-1,3-dihydroxynonadec-4-enyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H62O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-31(37)27-33(38)34-24-23-32(41-34)22-19-16-18-20-30(36)26-29-25-28(2)40-35(29)39/h17,21,25,28,30-34,36-38H,3-16,18-20,22-24,26-27H2,1-2H3/b21-17-/t28-,30+,31+,32+,33-,34-/m0/s1
InChI Key LQUYMSQZLYATLO-MBLKBHRBSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C35H62O6
Molecular Weight 578.90 g/mol
Exact Mass 578.45463969 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 9.60
Atomic LogP (AlogP) 7.87
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 25

Synonyms

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(2S)-4-((2R)-7-((2R,5S)-5-((Z,1S,3S)-1,3-dihydroxynonadec-4-enyl)oxolan-2-yl)-2-hydroxyheptyl)-2-methyl-2H-furan-5-one
(2S)-4-[(2R)-7-[(2R,5S)-5-[(Z,1S,3S)-1,3-dihydroxynonadec-4-enyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
RefChem:144153
CHEMBL443670
SCHEMBL16684910

2D Structure

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2D Structure of Goniotrionin

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 - 0.8427 84.27%
Blood Brain Barrier + 0.5105 51.05%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6650 66.50%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.9446 94.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7570 75.70%
BSEP inhibitior + 0.7049 70.49%
P-glycoprotein inhibitior + 0.6043 60.43%
P-glycoprotein substrate + 0.5230 52.30%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8673 86.73%
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 + 0.4623 46.23%
CYP inhibitory promiscuity - 0.8367 83.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6101 61.01%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.5257 52.57%
Skin corrosion - 0.9241 92.41%
Ames mutagenesis - 0.7820 78.20%
Human Ether-a-go-go-Related Gene inhibition - 0.3748 37.48%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8451 84.51%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6555 65.55%
Acute Oral Toxicity (c) III 0.4019 40.19%
Estrogen receptor binding + 0.7404 74.04%
Androgen receptor binding - 0.5269 52.69%
Thyroid receptor binding - 0.6374 63.74%
Glucocorticoid receptor binding - 0.6093 60.93%
Aromatase binding - 0.5449 54.49%
PPAR gamma - 0.5411 54.11%
Honey bee toxicity - 0.8825 88.25%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.6453 64.53%
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 98.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.38% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.48% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 93.42% 89.63%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.16% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.43% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.31% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 91.22% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.92% 96.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.72% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.70% 97.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 88.51% 92.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.83% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.91% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.60% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.44% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.92% 97.29%
CHEMBL2996 Q05655 Protein kinase C delta 85.44% 97.79%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.93% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.46% 93.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.41% 91.81%
CHEMBL299 P17252 Protein kinase C alpha 84.08% 98.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.97% 90.24%
CHEMBL1907 P15144 Aminopeptidase N 83.95% 93.31%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.95% 85.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.12% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.03% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.03% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.83% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.90% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.48% 97.14%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.45% 98.33%

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.
Goniothalamus giganteus

Cross-Links

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PubChem 10460830
LOTUS LTS0226702
wikiData Q105155851