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Decarboxyhydroxycitrinone

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 a3b9a7c0-cb7d-407e-9ab8-cb9534f465c7
Taxonomy Phenylpropanoids and polyketides > Isocoumarins and derivatives
IUPAC Name 6,8-dihydroxy-3-(hydroxymethyl)-4,5-dimethylisochromen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H12O5/c1-5-7(14)3-8(15)11-10(5)6(2)9(4-13)17-12(11)16/h3,13-15H,4H2,1-2H3
InChI Key CBRPTHQFXQJGOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12O5
Molecular Weight 236.22 g/mol
Exact Mass 236.06847348 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.31
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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RefChem:131248
6,8-dihydroxy-3-(hydroxymethyl)-4,5-dimethylisochromen-1-one
CHEMBL1812033
CHEBI:68198
Q27136692

2D Structure

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2D Structure of Decarboxyhydroxycitrinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9018 90.18%
Caco-2 + 0.5652 56.52%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5924 59.24%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8890 88.90%
OATP1B3 inhibitior + 0.7875 78.75%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9349 93.49%
P-glycoprotein inhibitior - 0.9389 93.89%
P-glycoprotein substrate - 0.9368 93.68%
CYP3A4 substrate - 0.5985 59.85%
CYP2C9 substrate + 0.6440 64.40%
CYP2D6 substrate - 0.8792 87.92%
CYP3A4 inhibition - 0.7976 79.76%
CYP2C9 inhibition - 0.8649 86.49%
CYP2C19 inhibition - 0.9064 90.64%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.6533 65.33%
CYP2C8 inhibition - 0.9047 90.47%
CYP inhibitory promiscuity - 0.6751 67.51%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7750 77.50%
Eye corrosion - 0.9895 98.95%
Eye irritation + 0.8569 85.69%
Skin irritation - 0.7508 75.08%
Skin corrosion - 0.9541 95.41%
Ames mutagenesis - 0.5164 51.64%
Human Ether-a-go-go-Related Gene inhibition - 0.8177 81.77%
Micronuclear + 0.5033 50.33%
Hepatotoxicity + 0.5408 54.08%
skin sensitisation - 0.8470 84.70%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7252 72.52%
Acute Oral Toxicity (c) III 0.5900 59.00%
Estrogen receptor binding - 0.7368 73.68%
Androgen receptor binding + 0.5935 59.35%
Thyroid receptor binding - 0.7276 72.76%
Glucocorticoid receptor binding + 0.6580 65.80%
Aromatase binding - 0.6346 63.46%
PPAR gamma + 0.5934 59.34%
Honey bee toxicity - 0.9606 96.06%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8725 87.25%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.73% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.57% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.22% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.01% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.21% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.55% 89.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.18% 93.65%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.19% 86.33%

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 53388140
LOTUS LTS0255080
wikiData Q27136692