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Panganensine X

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 cc4e00cf-2487-4ac0-b619-92f92f604c94
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name [(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H46N4O2/c1-3-22-17-41-12-11-38-30-14-23(8-9-32(30)40-35(38)27(19-43)24(22)15-33(38)41)21(2)26-18-42-13-10-37-29-6-4-5-7-31(29)39-36(37)28(20-44)25(26)16-34(37)42/h3-9,14,18,21-22,24-25,27-28,33-36,39-40,43-44H,1,10-13,15-17,19-20H2,2H3/t21?,22?,24-,25+,27+,28+,33-,34+,35-,36+,37-,38+/m1/s1
InChI Key HGFWIBWREQOSGO-OUUFCKQJSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H46N4O2
Molecular Weight 590.80 g/mol
Exact Mass 590.36207672 g/mol
Topological Polar Surface Area (TPSA) 71.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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((1R,9R,10S,11R,17R)-12-ethenyl-4-(1-((1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2,4,6,12-tetraen-12-yl)ethyl)-8,14-diazapentacyclo(9.5.2.01,9.02,7.014,17)octadeca-2(7),3,5-trien-10-yl)methanol
[(1R,9R,10S,11R,17R)-12-ethenyl-4-[1-[(1S,9S,10S,11R,17S)-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,12-tetraen-12-yl]ethyl]-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-10-yl]methanol
RefChem:169869
182745-08-0
CHEMBL497541

2D Structure

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2D Structure of Panganensine X

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7843 78.43%
Caco-2 - 0.8089 80.89%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5119 51.19%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8729 87.29%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5933 59.33%
BSEP inhibitior + 0.9885 98.85%
P-glycoprotein inhibitior + 0.7704 77.04%
P-glycoprotein substrate + 0.7697 76.97%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate + 0.4369 43.69%
CYP3A4 inhibition - 0.9258 92.58%
CYP2C9 inhibition - 0.8512 85.12%
CYP2C19 inhibition - 0.8565 85.65%
CYP2D6 inhibition - 0.7497 74.97%
CYP1A2 inhibition - 0.7626 76.26%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.7183 71.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6479 64.79%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9459 94.59%
Skin irritation - 0.7564 75.64%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8544 85.44%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8229 82.29%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7761 77.61%
Acute Oral Toxicity (c) III 0.6110 61.10%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.7939 79.39%
Thyroid receptor binding + 0.5554 55.54%
Glucocorticoid receptor binding + 0.7135 71.35%
Aromatase binding + 0.5857 58.57%
PPAR gamma + 0.6295 62.95%
Honey bee toxicity - 0.7408 74.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9280 92.80%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.31% 94.45%
CHEMBL240 Q12809 HERG 97.54% 89.76%
CHEMBL2581 P07339 Cathepsin D 96.02% 98.95%
CHEMBL238 Q01959 Dopamine transporter 94.61% 95.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.38% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.21% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.78% 82.69%
CHEMBL3492 P49721 Proteasome Macropain subunit 91.09% 90.24%
CHEMBL4208 P20618 Proteasome component C5 89.96% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.72% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.48% 94.08%
CHEMBL1937 Q92769 Histone deacetylase 2 88.39% 94.75%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.05% 89.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.65% 93.40%
CHEMBL3524 P56524 Histone deacetylase 4 86.32% 92.97%
CHEMBL236 P41143 Delta opioid receptor 85.73% 99.35%
CHEMBL3902 P09211 Glutathione S-transferase Pi 84.84% 93.81%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL2885 P07451 Carbonic anhydrase III 83.78% 87.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.14% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.12% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 81.66% 90.17%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.47% 90.24%
CHEMBL4581 P52732 Kinesin-like protein 1 80.96% 93.18%
CHEMBL5028 O14672 ADAM10 80.55% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.23% 96.47%

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.
Strychnos panganensis

Cross-Links

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PubChem 44559876
LOTUS LTS0009934
wikiData Q105027718