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Gabosine F

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 2d707da6-ad4b-458d-9a5f-0069b845e7cd
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives
IUPAC Name (2R,3S,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h3-4,6-8,10-11H,2H2,1H3/t3-,4-,6-,7-/m0/s1
InChI Key FQFXYFNHFVFHPV-KNOQVVGMSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C7H12O4
Molecular Weight 160.17 g/mol
Exact Mass 160.07355886 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP -1.20
Atomic LogP (AlogP) -1.32
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(2R,3S,4S,6S)-2,3,4-Trihydroxy-6-methylcyclohexan-1-one
RefChem:142034
CHEBI:214326

2D Structure

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2D Structure of Gabosine F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7605 76.05%
Caco-2 - 0.8729 87.29%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.7419 74.19%
OATP2B1 inhibitior - 0.8501 85.01%
OATP1B1 inhibitior + 0.9564 95.64%
OATP1B3 inhibitior + 0.9754 97.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9691 96.91%
P-glycoprotein inhibitior - 0.9793 97.93%
P-glycoprotein substrate - 0.9482 94.82%
CYP3A4 substrate - 0.6136 61.36%
CYP2C9 substrate - 0.8189 81.89%
CYP2D6 substrate - 0.7845 78.45%
CYP3A4 inhibition - 0.8739 87.39%
CYP2C9 inhibition - 0.9542 95.42%
CYP2C19 inhibition - 0.9534 95.34%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.8902 89.02%
CYP2C8 inhibition - 0.9961 99.61%
CYP inhibitory promiscuity - 0.9823 98.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6849 68.49%
Eye corrosion - 0.9439 94.39%
Eye irritation - 0.5091 50.91%
Skin irritation + 0.5209 52.09%
Skin corrosion - 0.6820 68.20%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7563 75.63%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.6421 64.21%
skin sensitisation - 0.6874 68.74%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.5111 51.11%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.5278 52.78%
Acute Oral Toxicity (c) III 0.6787 67.87%
Estrogen receptor binding - 0.7761 77.61%
Androgen receptor binding - 0.6473 64.73%
Thyroid receptor binding - 0.7223 72.23%
Glucocorticoid receptor binding - 0.8130 81.30%
Aromatase binding - 0.8704 87.04%
PPAR gamma - 0.8618 86.18%
Honey bee toxicity - 0.9364 93.64%
Biodegradation + 0.6750 67.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.5245 52.45%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.38% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.20% 96.09%
CHEMBL2581 P07339 Cathepsin D 86.70% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.98% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.66% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.88% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.15% 91.11%

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 10329560
LOTUS LTS0072834
wikiData Q77561312