3'-Hydroxyxanthyletin

Details

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Internal ID 3408f056-eddf-4272-ae39-55cc4711cff4
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
IUPAC Name 3-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
SMILES (Canonical) CC1(C(=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
SMILES (Isomeric) CC1(C(=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
InChI InChI=1S/C14H12O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-7,15H,1-2H3
InChI Key FMYNVGVODWZNCM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C14H12O4
Molecular Weight 244.24 g/mol
Exact Mass 244.07355886 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.86
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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165900-08-3
SCHEMBL18784625
HY-N9531
AKOS040735616
FS-7358
CS-0198398
E89014

2D Structure

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2D Structure of 3'-Hydroxyxanthyletin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 + 0.9237 92.37%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7769 77.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.9705 97.05%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.4711 47.11%
P-glycoprotein inhibitior - 0.8043 80.43%
P-glycoprotein substrate - 0.8348 83.48%
CYP3A4 substrate - 0.5321 53.21%
CYP2C9 substrate - 0.8463 84.63%
CYP2D6 substrate - 0.8618 86.18%
CYP3A4 inhibition - 0.5981 59.81%
CYP2C9 inhibition - 0.6038 60.38%
CYP2C19 inhibition - 0.5487 54.87%
CYP2D6 inhibition - 0.8417 84.17%
CYP1A2 inhibition - 0.7821 78.21%
CYP2C8 inhibition - 0.6208 62.08%
CYP inhibitory promiscuity - 0.6103 61.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4575 45.75%
Eye corrosion - 0.9897 98.97%
Eye irritation + 0.7433 74.33%
Skin irritation - 0.5957 59.57%
Skin corrosion - 0.9403 94.03%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4029 40.29%
Micronuclear + 0.7059 70.59%
Hepatotoxicity - 0.6948 69.48%
skin sensitisation - 0.6433 64.33%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5648 56.48%
Acute Oral Toxicity (c) III 0.5669 56.69%
Estrogen receptor binding + 0.8869 88.69%
Androgen receptor binding + 0.6480 64.80%
Thyroid receptor binding + 0.6497 64.97%
Glucocorticoid receptor binding + 0.7942 79.42%
Aromatase binding + 0.8649 86.49%
PPAR gamma + 0.7178 71.78%
Honey bee toxicity - 0.9250 92.50%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9869 98.69%

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 97.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.42% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.52% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.74% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 87.26% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.69% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.03% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.45% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.70% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.11% 90.71%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.36% 83.57%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.53% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.74% 89.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.61% 94.42%

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.
Boronia algida

Cross-Links

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PubChem 129069558
LOTUS LTS0200984
wikiData Q104998148