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Gamabufotalitoxin

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 d6c00fe2-6544-4e06-801a-71c2a4523665
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives
IUPAC Name (2S)-5-(diaminomethylideneamino)-2-[[8-[[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]pentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H58N4O9/c1-36-17-15-25(51-32(46)10-6-4-3-5-9-30(44)42-28(34(47)48)8-7-19-41-35(39)40)20-24(36)12-13-27-33(36)29(43)21-37(2)26(16-18-38(27,37)49)23-11-14-31(45)50-22-23/h11,14,22,24-29,33,43,49H,3-10,12-13,15-21H2,1-2H3,(H,42,44)(H,47,48)(H4,39,40,41)/t24-,25+,26-,27-,28+,29-,33-,36+,37-,38+/m1/s1
InChI Key UQWIHDZMOYEOHL-YXAZDFSTSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H58N4O9
Molecular Weight 714.90 g/mol
Exact Mass 714.42037944 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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Gamabufotalitoxin
Gamabufotalin 3-suberate-arginine
53915-36-9
BRN 0077113
4-18-00-02555 (Beilstein Handbook Reference)

2D Structure

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2D Structure of Gamabufotalitoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8655 86.55%
Caco-2 - 0.8554 85.54%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7437 74.37%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.8362 83.62%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.7646 76.46%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7054 70.54%
P-glycoprotein inhibitior + 0.7361 73.61%
P-glycoprotein substrate + 0.7005 70.05%
CYP3A4 substrate + 0.7537 75.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8612 86.12%
CYP3A4 inhibition - 0.8340 83.40%
CYP2C9 inhibition - 0.7676 76.76%
CYP2C19 inhibition - 0.6701 67.01%
CYP2D6 inhibition - 0.8599 85.99%
CYP1A2 inhibition - 0.8057 80.57%
CYP2C8 inhibition + 0.6740 67.40%
CYP inhibitory promiscuity - 0.8909 89.09%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6167 61.67%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9090 90.90%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5293 52.93%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6470 64.70%
skin sensitisation - 0.8419 84.19%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6984 69.84%
Acute Oral Toxicity (c) III 0.5577 55.77%
Estrogen receptor binding + 0.8292 82.92%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding - 0.5112 51.12%
Glucocorticoid receptor binding + 0.6105 61.05%
Aromatase binding + 0.6773 67.73%
PPAR gamma + 0.6445 64.45%
Honey bee toxicity - 0.7207 72.07%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5824 58.24%
Fish aquatic toxicity + 0.9548 95.48%

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 99.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.39% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.75% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.85% 96.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.57% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.24% 98.95%
CHEMBL204 P00734 Thrombin 95.56% 96.01%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.12% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.01% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 93.47% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.34% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.20% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.57% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.18% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 89.77% 88.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.50% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.78% 94.62%
CHEMBL340 P08684 Cytochrome P450 3A4 87.59% 91.19%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.30% 94.23%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 86.69% 87.16%
CHEMBL2514 O95665 Neurotensin receptor 2 85.48% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.95% 100.00%
CHEMBL5028 O14672 ADAM10 83.67% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.57% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.40% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.73% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.54% 96.25%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.72% 97.53%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.64% 82.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.45% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.40% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.28% 95.00%

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 86341923
LOTUS LTS0249640
wikiData Q105277556