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Cyclopolic acid

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 6c00c304-769a-4916-be44-401458065699
Taxonomy Organoheterocyclic compounds > Benzofurans > Benzofuranones
IUPAC Name 3,5-dihydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-3H-2-benzofuran-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H12O6/c1-4-8(13)5(3-12)6-7(9(4)16-2)11(15)17-10(6)14/h10,12-14H,3H2,1-2H3
InChI Key DNYLYWCIKXVVFI-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12O6
Molecular Weight 240.21 g/mol
Exact Mass 240.06338810 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.36
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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477-98-5
1(3H)-Isobenzofuranone, 3,5-dihydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-
DTXSID10963910
3,5-Dihydroxy-4-(hydroxymethyl)-7-methoxy-6-methyl-2-benzofuran-1(3H)-one

2D Structure

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2D Structure of Cyclopolic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9189 91.89%
Caco-2 - 0.8062 80.62%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6814 68.14%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.7259 72.59%
OATP1B3 inhibitior + 0.9450 94.50%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9501 95.01%
P-glycoprotein inhibitior - 0.8862 88.62%
P-glycoprotein substrate - 0.9181 91.81%
CYP3A4 substrate + 0.5286 52.86%
CYP2C9 substrate - 0.5966 59.66%
CYP2D6 substrate - 0.8443 84.43%
CYP3A4 inhibition - 0.7079 70.79%
CYP2C9 inhibition - 0.5808 58.08%
CYP2C19 inhibition - 0.6614 66.14%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition + 0.5728 57.28%
CYP2C8 inhibition - 0.8813 88.13%
CYP inhibitory promiscuity + 0.7006 70.06%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6731 67.31%
Eye corrosion - 0.9785 97.85%
Eye irritation + 0.5501 55.01%
Skin irritation - 0.7830 78.30%
Skin corrosion - 0.9513 95.13%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6199 61.99%
Micronuclear - 0.5341 53.41%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7865 78.65%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.8490 84.90%
Acute Oral Toxicity (c) III 0.5178 51.78%
Estrogen receptor binding + 0.5383 53.83%
Androgen receptor binding - 0.6945 69.45%
Thyroid receptor binding - 0.5397 53.97%
Glucocorticoid receptor binding + 0.6484 64.84%
Aromatase binding - 0.6725 67.25%
PPAR gamma - 0.5543 55.43%
Honey bee toxicity - 0.9152 91.52%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8184 81.84%

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 90.95% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.37% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.61% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.44% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.87% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.53% 99.17%

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 6452100
LOTUS LTS0166829
wikiData Q82945808