PlantaeDB Logo
Login Sign-up

3-N-Methylparomomycin I

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

Top
Internal ID 99916551-c90b-4ee7-bc33-a42d05e320f1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > 2-deoxystreptamine aminoglycosides > 4,5-disubstituted 2-deoxystreptamines
IUPAC Name 5-amino-6-[5-[5-amino-2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-3-(methylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H47N5O14/c1-29-7-2-6(26)13(32)21(19(7)41-23-12(28)17(36)15(34)9(4-30)39-23)43-24-18(37)20(10(5-31)40-24)42-22-11(27)16(35)14(33)8(3-25)38-22/h6-24,29-37H,2-5,25-28H2,1H3
InChI Key IXVXCXPQRNEULP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H47N5O14
Molecular Weight 629.70 g/mol
Exact Mass 629.31195119 g/mol
Topological Polar Surface Area (TPSA) 333.00 Ų
XlogP -8.20
Atomic LogP (AlogP) -8.60
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

Top
106288-50-0
5-amino-6-[5-[5-amino-2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-3-(methylamino)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-2-(aminomethyl)oxane-3,4-diol
5-amino-6-(5-(5-amino-2-(3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-hydroxy-3-(methylamino)cyclohexyl)oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl)oxy-2-(aminomethyl)oxane-3,4-diol
RefChem:94991
DTXSID70909975
4-Amino-2-{[3-O-(2,6-diamino-2,6-dideoxyhexopyranosyl)pentofuranosyl]oxy}-3-hydroxy-6-(methylamino)cyclohexyl 2-amino-2-deoxyhexopyranoside

2D Structure

Top
2D Structure of 3-N-Methylparomomycin I

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9647 96.47%
Caco-2 - 0.8839 88.39%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 1.0000 100.00%
Subcellular localzation Lysosomes 0.6083 60.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9220 92.20%
OATP1B3 inhibitior + 0.9533 95.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9232 92.32%
P-glycoprotein inhibitior - 0.7801 78.01%
P-glycoprotein substrate - 0.7481 74.81%
CYP3A4 substrate + 0.5926 59.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7564 75.64%
CYP3A4 inhibition - 0.9712 97.12%
CYP2C9 inhibition - 0.9202 92.02%
CYP2C19 inhibition - 0.9067 90.67%
CYP2D6 inhibition - 0.8954 89.54%
CYP1A2 inhibition - 0.9282 92.82%
CYP2C8 inhibition - 0.6217 62.17%
CYP inhibitory promiscuity - 0.8690 86.90%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6473 64.73%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9345 93.45%
Skin irritation - 0.7862 78.62%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis - 0.6382 63.82%
Human Ether-a-go-go-Related Gene inhibition + 0.8135 81.35%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.8750 87.50%
skin sensitisation - 0.9119 91.19%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7212 72.12%
Acute Oral Toxicity (c) IV 0.4105 41.05%
Estrogen receptor binding - 0.5083 50.83%
Androgen receptor binding - 0.5783 57.83%
Thyroid receptor binding - 0.5390 53.90%
Glucocorticoid receptor binding + 0.5814 58.14%
Aromatase binding + 0.6248 62.48%
PPAR gamma + 0.6234 62.34%
Honey bee toxicity - 0.6874 68.74%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.9619 96.19%

Targets

Top

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
CHEMBL2996 Q05655 Protein kinase C delta 97.40% 97.79%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.23% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.62% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.31% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.47% 95.93%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 90.32% 97.03%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.88% 95.83%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.28% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.92% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 85.82% 98.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.50% 96.21%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.52% 82.86%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.90% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.89% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.10% 96.77%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.07% 97.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.89% 94.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.47% 86.92%

Plants that contains it

Top
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

Top
PubChem 129587
LOTUS LTS0259837
wikiData Q82879705