Quintomycin D.

Details

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Internal ID 573ff029-40b8-46c1-9eb9-bffd5aa20f5e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > 2-deoxystreptamine aminoglycosides > 4,5-disubstituted 2-deoxystreptamines
IUPAC Name 5-amino-2-(aminomethyl)-6-[5-[3,5-diamino-2-[3-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
SMILES (Canonical) C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
SMILES (Isomeric) C1C(C(C(C(C1N)OC2C(CC(C(O2)CO)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N
InChI InChI=1S/C23H45N5O13/c24-3-10-15(33)16(34)13(28)22(36-10)40-19-12(5-30)38-23(17(19)35)41-20-14(32)6(25)1-7(26)18(20)39-21-8(27)2-9(31)11(4-29)37-21/h6-23,29-35H,1-5,24-28H2
InChI Key BRSBFYLXCMGALM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H45N5O13
Molecular Weight 599.60 g/mol
Exact Mass 599.30138651 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP -7.80
Atomic LogP (AlogP) -7.83
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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Lividomycin B.
37636-51-4
4,6-diamino-2-{[3-o-(2,6-diamino-2,6-dideoxyhexopyranosyl)pentofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2,3-dideoxyhexopyranoside
D-Streptamine, O-2-amino-2,3-dideoxy-alpha-D-ribo-hexopyranosyl-(1-4)- O-(O-2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl-(1-3)-beta-D-ribofuranosyl-(1-5))-2-deoxy-
DTXSID50958683

2D Structure

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2D Structure of Quintomycin D.

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9679 96.79%
Caco-2 - 0.8872 88.72%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.9857 98.57%
Subcellular localzation Lysosomes 0.4808 48.08%
OATP2B1 inhibitior - 0.8638 86.38%
OATP1B1 inhibitior + 0.9278 92.78%
OATP1B3 inhibitior + 0.9497 94.97%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9149 91.49%
P-glycoprotein inhibitior - 0.8801 88.01%
P-glycoprotein substrate - 0.8130 81.30%
CYP3A4 substrate + 0.5883 58.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7688 76.88%
CYP3A4 inhibition - 0.9583 95.83%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9012 90.12%
CYP2D6 inhibition - 0.9171 91.71%
CYP1A2 inhibition - 0.9094 90.94%
CYP2C8 inhibition - 0.6436 64.36%
CYP inhibitory promiscuity - 0.8716 87.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6341 63.41%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9128 91.28%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7682 76.82%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9394 93.94%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8065 80.65%
Acute Oral Toxicity (c) IV 0.5746 57.46%
Estrogen receptor binding + 0.5616 56.16%
Androgen receptor binding - 0.6475 64.75%
Thyroid receptor binding + 0.5154 51.54%
Glucocorticoid receptor binding + 0.5655 56.55%
Aromatase binding + 0.5187 51.87%
PPAR gamma + 0.6347 63.47%
Honey bee toxicity - 0.6085 60.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.9258 92.58%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 97.65% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 93.79% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.76% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.50% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 88.09% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.29% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.39% 86.92%
CHEMBL3589 P55263 Adenosine kinase 82.33% 98.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.16% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.06% 95.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.60% 82.86%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 216713
LOTUS LTS0032960
wikiData Q104944978