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N-methyl-streptothricin D

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 beff212d-87df-4234-84eb-49e95cda536a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name [6-[[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]amino]-5-[[3-amino-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H60N12O10/c1-44-14-19(46)24-25(30(44)51)42-32(41-24)43-29-26(27(50)28(54-31(37)52)20(15-45)53-29)40-23(49)13-18(36)7-4-10-39-22(48)12-17(35)6-3-9-38-21(47)11-16(34)5-2-8-33/h16-20,24-29,45-46,50H,2-15,33-36H2,1H3,(H2,37,52)(H,38,47)(H,39,48)(H,40,49)(H2,41,42,43)/t16?,17?,18?,19-,20?,24-,25+,26?,27?,28?,29?/m1/s1
InChI Key SMGKDTRGGAAALL-OHOJOCITSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H60N12O10
Molecular Weight 772.90 g/mol
Exact Mass 772.45553616 g/mol
Topological Polar Surface Area (TPSA) 370.00 Ų
XlogP -7.10
Atomic LogP (AlogP) -6.18
H-Bond Acceptor 17
H-Bond Donor 13
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-methyl-streptothricin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6173 61.73%
Caco-2 - 0.8606 86.06%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4048 40.48%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8524 85.24%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7306 73.06%
P-glycoprotein inhibitior + 0.7352 73.52%
P-glycoprotein substrate + 0.7923 79.23%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8078 80.78%
CYP3A4 inhibition - 0.9448 94.48%
CYP2C9 inhibition - 0.8721 87.21%
CYP2C19 inhibition - 0.8829 88.29%
CYP2D6 inhibition - 0.8857 88.57%
CYP1A2 inhibition - 0.8380 83.80%
CYP2C8 inhibition + 0.4676 46.76%
CYP inhibitory promiscuity - 0.9863 98.63%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5851 58.51%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.7530 75.30%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.7270 72.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4288 42.88%
Micronuclear + 0.9000 90.00%
Hepatotoxicity - 0.6461 64.61%
skin sensitisation - 0.8295 82.95%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5058 50.58%
Acute Oral Toxicity (c) III 0.5047 50.47%
Estrogen receptor binding + 0.7788 77.88%
Androgen receptor binding + 0.6736 67.36%
Thyroid receptor binding + 0.5325 53.25%
Glucocorticoid receptor binding + 0.5799 57.99%
Aromatase binding + 0.6781 67.81%
PPAR gamma + 0.7001 70.01%
Honey bee toxicity - 0.7341 73.41%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.6499 64.99%

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 99.43% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.30% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.05% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.31% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.82% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.75% 98.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.68% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 92.64% 96.21%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 92.54% 85.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.15% 90.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.67% 98.05%
CHEMBL204 P00734 Thrombin 90.47% 96.01%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.14% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 89.37% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.25% 89.50%
CHEMBL4581 P52732 Kinesin-like protein 1 86.27% 93.18%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.19% 95.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.50% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.10% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.63% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.44% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.98% 90.71%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.49% 96.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.02% 93.10%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.67% 94.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.50% 92.32%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.35% 95.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.23% 82.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.22% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.17% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.05% 89.34%

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 139583165
LOTUS LTS0029182
wikiData Q75055179