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13-N-demethylmethylpendolmycin

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 2d8909ef-1fc3-4fd8-bec0-ead169d78dba
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1
InChI Key RNSOUHHDODDYEH-RFUYNDQBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H31N3O2
Molecular Weight 369.50 g/mol
Exact Mass 369.24162724 g/mol
Topological Polar Surface Area (TPSA) 77.20 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.49
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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(10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
(10S,13S)-10-((2S)-butan-2-yl)-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo(6.6.1.04,15)pentadeca-1,4,6,8(15)-tetraen-11-one
RefChem:78496
13-N-Demethyl-methylpendolmycin
CHEMBL1928404
CHEBI:69596
Q27137938
1,1-dimethylallyl-(hydroxymethyl)-[(1S)-1-methylpropyl][?]one

2D Structure

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2D Structure of 13-N-demethylmethylpendolmycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 + 0.5487 54.87%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.3900 39.00%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8745 87.45%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.7845 78.45%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7045 70.45%
P-glycoprotein inhibitior - 0.6714 67.14%
P-glycoprotein substrate + 0.5949 59.49%
CYP3A4 substrate + 0.6004 60.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8004 80.04%
CYP3A4 inhibition - 0.6915 69.15%
CYP2C9 inhibition - 0.6541 65.41%
CYP2C19 inhibition - 0.6179 61.79%
CYP2D6 inhibition - 0.8504 85.04%
CYP1A2 inhibition - 0.6639 66.39%
CYP2C8 inhibition - 0.6631 66.31%
CYP inhibitory promiscuity + 0.5782 57.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6504 65.04%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9904 99.04%
Skin irritation - 0.7735 77.35%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis + 0.5136 51.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7854 78.54%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5676 56.76%
skin sensitisation - 0.8303 83.03%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7437 74.37%
Acute Oral Toxicity (c) III 0.5681 56.81%
Estrogen receptor binding + 0.6907 69.07%
Androgen receptor binding + 0.6261 62.61%
Thyroid receptor binding + 0.7636 76.36%
Glucocorticoid receptor binding + 0.7451 74.51%
Aromatase binding + 0.6828 68.28%
PPAR gamma + 0.7419 74.19%
Honey bee toxicity - 0.6960 69.60%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8987 89.87%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.99% 83.82%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 97.91% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.78% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 96.70% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.09% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.95% 95.56%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 92.52% 81.58%
CHEMBL299 P17252 Protein kinase C alpha 92.25% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.49% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 90.67% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.41% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.19% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.26% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.49% 97.09%
CHEMBL202 P00374 Dihydrofolate reductase 87.55% 89.92%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.88% 95.71%
CHEMBL4208 P20618 Proteasome component C5 85.64% 90.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.57% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 85.01% 94.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.71% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.13% 91.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.58% 88.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.55% 91.24%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.63% 89.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.97% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.94% 90.71%
CHEMBL255 P29275 Adenosine A2b receptor 80.87% 98.59%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.52% 100.00%

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 56601651
LOTUS LTS0145982
wikiData Q27137938