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Plakinamine 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 59dd66a9-3d5a-45a8-8377-f5c5a2bbd2c4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,5S,9R,10S,13R,14R,17R)-17-[(E,2R)-4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-N,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H50N2/c1-21(7-8-23-15-18-33(6)20-22(23)2)27-11-12-28-26-10-9-24-19-25(32-5)13-16-30(24,3)29(26)14-17-31(27,28)4/h7-8,10,21,24-25,27-29,32H,9,11-20H2,1-6H3/b8-7+/t21-,24+,25-,27-,28+,29+,30+,31-/m1/s1
InChI Key WYVDKLLQGBHWHH-JHMJTLKLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50N2
Molecular Weight 450.70 g/mol
Exact Mass 450.397399603 g/mol
Topological Polar Surface Area (TPSA) 15.30 Ų
XlogP 6.20
Atomic LogP (AlogP) 7.00
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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93474-14-7
(3R,5S,9R,10S,13R,14R,17R)-17-[(E,2R)-4-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-N,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CHEBI:80785
DTXSID40616301
C16895
Q27149833
(3R,5S,9R,10S,13R,14R,17R)-17-[(3E)-4-(1,5-Dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-N,10,13-trimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine (non-preferred name)

2D Structure

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2D Structure of Plakinamine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9484 94.84%
Caco-2 + 0.5079 50.79%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.6609 66.09%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9858 98.58%
P-glycoprotein inhibitior + 0.7639 76.39%
P-glycoprotein substrate + 0.6544 65.44%
CYP3A4 substrate + 0.6858 68.58%
CYP2C9 substrate - 0.6063 60.63%
CYP2D6 substrate + 0.4743 47.43%
CYP3A4 inhibition - 0.9070 90.70%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8803 88.03%
CYP2D6 inhibition - 0.7862 78.62%
CYP1A2 inhibition - 0.8378 83.78%
CYP2C8 inhibition - 0.6007 60.07%
CYP inhibitory promiscuity - 0.8970 89.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6392 63.92%
Eye corrosion - 0.9586 95.86%
Eye irritation - 0.9799 97.99%
Skin irritation - 0.6720 67.20%
Skin corrosion - 0.7427 74.27%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7426 74.26%
Micronuclear - 0.7100 71.00%
Hepatotoxicity + 0.5940 59.40%
skin sensitisation - 0.8276 82.76%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7301 73.01%
Acute Oral Toxicity (c) III 0.5188 51.88%
Estrogen receptor binding + 0.7695 76.95%
Androgen receptor binding + 0.5519 55.19%
Thyroid receptor binding + 0.5699 56.99%
Glucocorticoid receptor binding + 0.6757 67.57%
Aromatase binding + 0.5242 52.42%
PPAR gamma + 0.6208 62.08%
Honey bee toxicity - 0.7380 73.80%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9458 94.58%

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.63% 95.58%
CHEMBL221 P23219 Cyclooxygenase-1 95.97% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.57% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.37% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.85% 91.03%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.68% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.73% 95.89%
CHEMBL3837 P07711 Cathepsin L 90.76% 96.61%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 90.64% 81.88%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.55% 91.79%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 90.14% 95.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.94% 91.11%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.19% 92.86%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.69% 96.38%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.02% 98.75%
CHEMBL1871 P10275 Androgen Receptor 87.44% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.35% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.75% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.74% 97.47%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 85.78% 91.65%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.76% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.45% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.22% 93.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.83% 91.38%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.24% 95.69%
CHEMBL5500 Q92831 Histone acetyltransferase PCAF 83.75% 91.96%
CHEMBL333 P08253 Matrix metalloproteinase-2 83.53% 96.31%
CHEMBL268 P43235 Cathepsin K 83.48% 96.85%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.93% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.71% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.71% 96.47%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.69% 89.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.62% 90.71%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 81.95% 83.14%
CHEMBL237 P41145 Kappa opioid receptor 81.82% 98.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.55% 98.33%
CHEMBL4072 P07858 Cathepsin B 81.26% 93.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.71% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.70% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.63% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.36% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.05% 97.09%

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 21606896
LOTUS LTS0178736
wikiData Q27149833