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Salbostatin

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 5488ade5-d8cd-4432-92fe-a23bd09dae1f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides
IUPAC Name (1S,2S,3R,6S)-6-[[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
SMILES (Canonical) C1C(C(C(C(O1)CO)O)O)NC2C=C(C(C(C2O)O)O)CO
SMILES (Isomeric) C1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO
InChI InChI=1S/C13H23NO8/c15-2-5-1-6(10(18)13(21)9(5)17)14-7-4-22-8(3-16)12(20)11(7)19/h1,6-21H,2-4H2/t6-,7-,8+,9+,10-,11+,12+,13-/m0/s1
InChI Key OCTNNXHKAOLDJL-BMGYQPLYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C13H23NO8
Molecular Weight 321.32 g/mol
Exact Mass 321.14236669 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -4.56
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 4

Synonyms

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(1S,2S,3R,6S)-6-[[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
YQ57B9ZL48
SCHEMBL12094885
CHEBI:190246
128826-89-1
C17698
1,5-Anhydro-2-deoxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-D-glucitol
D-Glucitol, 1,5-anhydro-2-deoxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-
D-Glucitol, 1,5-anhydro-2-deoxy-2-[[4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-, [1S-(1alpha,4alpha,5beta,6alpha)]-

2D Structure

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2D Structure of Salbostatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7895 78.95%
Caco-2 - 0.9254 92.54%
Blood Brain Barrier - 0.8129 81.29%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3394 33.94%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8983 89.83%
OATP1B3 inhibitior + 0.9512 95.12%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8302 83.02%
BSEP inhibitior - 0.9243 92.43%
P-glycoprotein inhibitior - 0.9377 93.77%
P-glycoprotein substrate - 0.8555 85.55%
CYP3A4 substrate - 0.5320 53.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6828 68.28%
CYP3A4 inhibition - 0.9668 96.68%
CYP2C9 inhibition - 0.9065 90.65%
CYP2C19 inhibition - 0.8752 87.52%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.8756 87.56%
CYP2C8 inhibition - 0.8628 86.28%
CYP inhibitory promiscuity - 0.9064 90.64%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6627 66.27%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9910 99.10%
Skin irritation - 0.7779 77.79%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6825 68.25%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8569 85.69%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7567 75.67%
Acute Oral Toxicity (c) III 0.5455 54.55%
Estrogen receptor binding - 0.6392 63.92%
Androgen receptor binding - 0.6360 63.60%
Thyroid receptor binding + 0.6165 61.65%
Glucocorticoid receptor binding - 0.5465 54.65%
Aromatase binding + 0.5394 53.94%
PPAR gamma - 0.5174 51.74%
Honey bee toxicity - 0.7929 79.29%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.8604 86.04%

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
CHEMBL226 P30542 Adenosine A1 receptor 97.00% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 94.73% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.25% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.48% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.55% 95.83%

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 9818549
LOTUS LTS0063135
wikiData Q77502841