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12-Carbamoylstreptothricin 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 0b254764-9745-47f4-8bf3-2fe395c1319b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name [6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[3-amino-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-3,4-dihydroxyoxan-2-yl]methyl carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(45)37-8-2-5-16(34)11-21(46)38-9-3-6-17(35)12-22(47)40-25-27(49)26(48)19(14-52-30(36)51)53-29(25)43-31-41-23-18(44)13-39-28(50)24(23)42-31/h15-19,23-27,29,44,48-49H,1-14,32-35H2,(H2,36,51)(H,37,45)(H,38,46)(H,39,50)(H,40,47)(H2,41,42,43)/t15?,16?,17?,18-,19?,23-,24+,25?,26?,27?,29?/m1/s1
InChI Key HOIBHXUQBGKGFH-UTKORVCASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H58N12O10
Molecular Weight 758.90 g/mol
Exact Mass 758.43988609 g/mol
Topological Polar Surface Area (TPSA) 379.00 Ų
XlogP -7.30
Atomic LogP (AlogP) -6.53
H-Bond Acceptor 17
H-Bond Donor 14
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-Carbamoylstreptothricin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5201 52.01%
Caco-2 - 0.8626 86.26%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Nucleus 0.3860 38.60%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8711 87.11%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7763 77.63%
P-glycoprotein inhibitior + 0.7295 72.95%
P-glycoprotein substrate + 0.7348 73.48%
CYP3A4 substrate + 0.6782 67.82%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8085 80.85%
CYP3A4 inhibition - 0.9529 95.29%
CYP2C9 inhibition - 0.9108 91.08%
CYP2C19 inhibition - 0.8922 89.22%
CYP2D6 inhibition - 0.9069 90.69%
CYP1A2 inhibition - 0.8542 85.42%
CYP2C8 inhibition + 0.5910 59.10%
CYP inhibitory promiscuity - 0.9789 97.89%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6123 61.23%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7585 75.85%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4682 46.82%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8223 82.23%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7833 78.33%
Acute Oral Toxicity (c) III 0.5229 52.29%
Estrogen receptor binding + 0.7649 76.49%
Androgen receptor binding + 0.6141 61.41%
Thyroid receptor binding + 0.5340 53.40%
Glucocorticoid receptor binding + 0.5922 59.22%
Aromatase binding + 0.6909 69.09%
PPAR gamma + 0.6899 68.99%
Honey bee toxicity - 0.7355 73.55%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.7528 75.28%

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 99.61% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.11% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.32% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.42% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.39% 89.34%
CHEMBL204 P00734 Thrombin 92.86% 96.01%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.03% 95.64%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.34% 98.05%
CHEMBL2581 P07339 Cathepsin D 91.11% 98.95%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.47% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.42% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.84% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.37% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.06% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 88.75% 100.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.74% 82.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.49% 94.33%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.67% 85.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.05% 96.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.99% 95.71%
CHEMBL4581 P52732 Kinesin-like protein 1 83.44% 93.18%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.36% 94.00%
CHEMBL3891 P07384 Calpain 1 83.19% 93.04%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.77% 80.33%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 82.65% 97.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.90% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.82% 95.93%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 80.73% 95.20%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.67% 92.32%
CHEMBL3401 O75469 Pregnane X receptor 80.62% 94.73%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.14% 95.56%

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 139587024
LOTUS LTS0238803
wikiData Q77519824