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beta-Tyvelose

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 3d78b694-4f23-4efb-8271-3f76b7930c73
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
IUPAC Name 6-methyloxane-2,3,5-triol
SMILES (Canonical) CC1C(CC(C(O1)O)O)O
SMILES (Isomeric) CC1C(CC(C(O1)O)O)O
InChI InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3
InChI Key KYPWIZMAJMNPMJ-UHFFFAOYSA-N
Popularity 12 references in papers

Physical and Chemical Properties

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Molecular Formula C6H12O4
Molecular Weight 148.16 g/mol
Exact Mass 148.07355886 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.16
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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3,6-Didesoxyhexos
3,6-Dideoxyhexopyranose
SCHEMBL22264510
DTXSID10866593
147129-67-7

2D Structure

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2D Structure of beta-Tyvelose

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5671 56.71%
Caco-2 - 0.8850 88.50%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5903 59.03%
OATP2B1 inhibitior - 0.8529 85.29%
OATP1B1 inhibitior + 0.9480 94.80%
OATP1B3 inhibitior + 0.9631 96.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9807 98.07%
P-glycoprotein inhibitior - 0.9758 97.58%
P-glycoprotein substrate - 0.9465 94.65%
CYP3A4 substrate - 0.6722 67.22%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.7861 78.61%
CYP3A4 inhibition - 0.9772 97.72%
CYP2C9 inhibition - 0.9850 98.50%
CYP2C19 inhibition - 0.9782 97.82%
CYP2D6 inhibition - 0.9696 96.96%
CYP1A2 inhibition - 0.9763 97.63%
CYP2C8 inhibition - 0.9849 98.49%
CYP inhibitory promiscuity - 0.9910 99.10%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6944 69.44%
Eye corrosion - 0.9522 95.22%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.5503 55.03%
Skin corrosion - 0.8053 80.53%
Ames mutagenesis - 0.5270 52.70%
Human Ether-a-go-go-Related Gene inhibition - 0.7350 73.50%
Micronuclear - 0.5741 57.41%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8713 87.13%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity - 0.6428 64.28%
Acute Oral Toxicity (c) III 0.5892 58.92%
Estrogen receptor binding - 0.7453 74.53%
Androgen receptor binding - 0.8852 88.52%
Thyroid receptor binding - 0.6974 69.74%
Glucocorticoid receptor binding - 0.8041 80.41%
Aromatase binding - 0.8503 85.03%
PPAR gamma - 0.8657 86.57%
Honey bee toxicity - 0.9431 94.31%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.8180 81.80%

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 86.16% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.23% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.18% 91.11%
CHEMBL206 P03372 Estrogen receptor alpha 80.56% 97.64%

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 4471182
LOTUS LTS0159446
wikiData Q105147848