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Gigantetroneninone

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 43cc4d35-3106-4763-a1c7-350c62f2bd8c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
IUPAC Name (3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one
SMILES (Canonical) CCCCCCCCCCCCC=CCCC(C(CCC(C1CCC(O1)CCCCCC2CC(C(=O)O2)CC(=O)C)O)O)O
SMILES (Isomeric) CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCC[C@@H]2C[C@H](C(=O)O2)CC(=O)C)O)O)O
InChI InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-33(39)34(40)24-25-35(41)36-26-23-31(43-36)20-17-16-18-21-32-28-30(27-29(2)38)37(42)44-32/h14-15,30-36,39-41H,3-13,16-28H2,1-2H3/b15-14-/t30-,31-,32-,33-,34-,35+,36+/m1/s1
InChI Key JOJQJBPJRVKXKC-ITGCIYSMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H66O7
Molecular Weight 622.90 g/mol
Exact Mass 622.48085444 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 8.80
Atomic LogP (AlogP) 7.91
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 27

Synonyms

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2,4-cis-Gigantetroneninone
177535-01-2
(3S,5R)-3-(2-oxopropyl)-5-[5-[(2R,5S)-5-[(Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl]oxolan-2-yl]pentyl]oxolan-2-one
(3S,5R)-3-(2-oxopropyl)-5-(5-((2R,5S)-5-((Z,1S,4R,5R)-1,4,5-trihydroxyhenicos-8-enyl)oxolan-2-yl)pentyl)oxolan-2-one
RefChem:143184
gigantetroneninone, (trans)-

2D Structure

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2D Structure of Gigantetroneninone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8812 88.12%
Caco-2 - 0.8414 84.14%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7964 79.64%
OATP2B1 inhibitior - 0.5631 56.31%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.8879 88.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7924 79.24%
P-glycoprotein inhibitior + 0.6550 65.50%
P-glycoprotein substrate + 0.5758 57.58%
CYP3A4 substrate + 0.6527 65.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.5521 55.21%
CYP2C9 inhibition - 0.8911 89.11%
CYP2C19 inhibition - 0.7822 78.22%
CYP2D6 inhibition - 0.9276 92.76%
CYP1A2 inhibition - 0.8158 81.58%
CYP2C8 inhibition - 0.6228 62.28%
CYP inhibitory promiscuity - 0.9744 97.44%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6838 68.38%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8802 88.02%
Skin irritation - 0.5637 56.37%
Skin corrosion - 0.9060 90.60%
Ames mutagenesis - 0.7937 79.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4102 41.02%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.5052 50.52%
skin sensitisation - 0.8697 86.97%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6339 63.39%
Acute Oral Toxicity (c) III 0.5317 53.17%
Estrogen receptor binding + 0.7901 79.01%
Androgen receptor binding + 0.6636 66.36%
Thyroid receptor binding - 0.6480 64.80%
Glucocorticoid receptor binding - 0.5482 54.82%
Aromatase binding + 0.5481 54.81%
PPAR gamma - 0.5300 53.00%
Honey bee toxicity - 0.9048 90.48%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6415 64.15%
Fish aquatic toxicity + 0.9767 97.67%

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 97.15% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.71% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.98% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.24% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.68% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.50% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.38% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.40% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.03% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 87.72% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.38% 92.08%
CHEMBL5255 O00206 Toll-like receptor 4 86.36% 92.50%
CHEMBL230 P35354 Cyclooxygenase-2 86.17% 89.63%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.90% 95.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.86% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.76% 93.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.22% 85.94%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.09% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.83% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.64% 92.86%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.48% 90.08%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.78% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.71% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.96% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.84% 94.66%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.76% 99.23%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.33% 90.24%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.00% 89.34%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.69% 98.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.35% 95.50%

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 6443298
LOTUS LTS0172924
wikiData Q105132366