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Parasiticol

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 c0eb3802-b850-4e4a-987e-0719532e1c38
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Angular furanocoumarins
IUPAC Name 6-(2-hydroxyethyl)-8-methoxy-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9,14-pentaen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H14O6/c1-19-10-7-11-14(9-3-5-20-16(9)21-11)15-13(10)8(2-4-17)6-12(18)22-15/h3,5-7,9,16-17H,2,4H2,1H3
InChI Key OECIBMLUZYCUSQ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C16H14O6
Molecular Weight 302.28 g/mol
Exact Mass 302.07903816 g/mol
Topological Polar Surface Area (TPSA) 74.20 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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23315-33-5
2H-Furo(3',2':4,5)furo(2,3-h)-1-benzopyran-2-one, 7a,10a-dihydro-4-(2-hydroxyethyl)-5-methoxy-
2H-Furo[3',2':4,5]furo[2,3-h]-1-benzopyran-2-one, 7a,10a-dihydro-4-(2-hydroxyethyl)-5-methoxy-
DTXSID90945991
OECIBMLUZYCUSQ-UHFFFAOYSA-N
7a,10a-Dihydro-4-(2-hydroxyethyl)-5-methoxy-2H-furo(3',2':4,5)furo(2,3-h)-1-benzopyran-2-one
27845-89-2
4-(2-Hydroxyethyl)-5-methoxy-7a,10a-dihydro-2H-furo[3',2':4,5]furo[2,3-h][1]benzopyran-2-one
4-(2-Hydroxyethyl)-5-methoxy-7a,10a-dihydro-2H-furo[3',2':4,5]furo[2,3-H]chromen-2-one #

2D Structure

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2D Structure of Parasiticol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9904 99.04%
Caco-2 + 0.5318 53.18%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8002 80.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8753 87.53%
OATP1B3 inhibitior + 0.9600 96.00%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.6640 66.40%
P-glycoprotein inhibitior - 0.5244 52.44%
P-glycoprotein substrate - 0.7540 75.40%
CYP3A4 substrate + 0.5733 57.33%
CYP2C9 substrate - 0.6017 60.17%
CYP2D6 substrate - 0.8360 83.60%
CYP3A4 inhibition - 0.5677 56.77%
CYP2C9 inhibition - 0.7053 70.53%
CYP2C19 inhibition - 0.5168 51.68%
CYP2D6 inhibition + 0.5109 51.09%
CYP1A2 inhibition + 0.5944 59.44%
CYP2C8 inhibition + 0.4566 45.66%
CYP inhibitory promiscuity + 0.5741 57.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.5322 53.22%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.8839 88.39%
Skin irritation - 0.7921 79.21%
Skin corrosion - 0.9646 96.46%
Ames mutagenesis + 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4942 49.42%
Micronuclear - 0.5267 52.67%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7626 76.26%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6022 60.22%
Acute Oral Toxicity (c) III 0.3346 33.46%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.7690 76.90%
Thyroid receptor binding - 0.5489 54.89%
Glucocorticoid receptor binding + 0.7259 72.59%
Aromatase binding + 0.7280 72.80%
PPAR gamma + 0.6624 66.24%
Honey bee toxicity - 0.7762 77.62%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6949 69.49%
Fish aquatic toxicity - 0.3669 36.69%

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 97.49% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 95.86% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.01% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.78% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.49% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.41% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.89% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.95% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.67% 97.25%
CHEMBL2581 P07339 Cathepsin D 82.07% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.54% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.94% 94.45%

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 90905
LOTUS LTS0252060
wikiData Q77421246