PlantaeDB Logo
Login Sign-up

Valienone

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

Top
Internal ID ffc9e6fd-5e27-48a6-abc9-fe24708f6b54
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2/t5-,6+,7+/m1/s1
InChI Key WQMTVIWUDHFWNR-VQVTYTSYSA-N
Popularity 12 references in papers

Physical and Chemical Properties

Top
Molecular Formula C7H10O5
Molecular Weight 174.15 g/mol
Exact Mass 174.05282342 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -2.43
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

Top
(4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
CHEBI:111521
RefChem:193578
SCHEMBL29387294
C17696
Q27191236

2D Structure

Top
2D Structure of Valienone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7892 78.92%
Caco-2 - 0.9287 92.87%
Blood Brain Barrier - 0.6201 62.01%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.7503 75.03%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.9344 93.44%
OATP1B3 inhibitior + 0.9643 96.43%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9338 93.38%
BSEP inhibitior - 0.9772 97.72%
P-glycoprotein inhibitior - 0.9789 97.89%
P-glycoprotein substrate - 0.9596 95.96%
CYP3A4 substrate - 0.7097 70.97%
CYP2C9 substrate - 0.8012 80.12%
CYP2D6 substrate - 0.8602 86.02%
CYP3A4 inhibition - 0.9233 92.33%
CYP2C9 inhibition - 0.8384 83.84%
CYP2C19 inhibition - 0.9362 93.62%
CYP2D6 inhibition - 0.8973 89.73%
CYP1A2 inhibition - 0.7381 73.81%
CYP2C8 inhibition - 0.9870 98.70%
CYP inhibitory promiscuity - 0.8396 83.96%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9023 90.23%
Carcinogenicity (trinary) Non-required 0.7668 76.68%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.8405 84.05%
Skin irritation - 0.6724 67.24%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8261 82.61%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5592 55.92%
skin sensitisation - 0.6106 61.06%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.5905 59.05%
Acute Oral Toxicity (c) III 0.4490 44.90%
Estrogen receptor binding - 0.7972 79.72%
Androgen receptor binding - 0.7294 72.94%
Thyroid receptor binding - 0.6491 64.91%
Glucocorticoid receptor binding - 0.6177 61.77%
Aromatase binding - 0.8515 85.15%
PPAR gamma - 0.6840 68.40%
Honey bee toxicity - 0.9422 94.22%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.8500 85.00%
Fish aquatic toxicity + 0.6938 69.38%

Targets

Top

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.79% 91.11%
CHEMBL2581 P07339 Cathepsin D 90.58% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.50% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.91% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.76% 95.56%

Plants that contains it

Top
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

Top
PubChem 11116543
LOTUS LTS0138079
wikiData Q27191236