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Chenisocoumarin

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 89ec5f7e-e4a9-40a7-9deb-e69d837fb244
Taxonomy Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
IUPAC Name (3S,4R)-4,5,7-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H10O5/c1-4-9(13)8-6(10(14)15-4)2-5(11)3-7(8)12/h2-4,9,11-13H,1H3/t4-,9-/m0/s1
InChI Key APTILXZOKTWIKG-IGJIYHIXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C10H10O5
Molecular Weight 210.18 g/mol
Exact Mass 210.05282342 g/mol
Topological Polar Surface Area (TPSA) 87.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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(3S,4R)-4,5,7-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
RefChem:125116
CHEBI:214579

2D Structure

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2D Structure of Chenisocoumarin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9196 91.96%
Caco-2 - 0.7805 78.05%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6002 60.02%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.8678 86.78%
OATP1B3 inhibitior + 0.8800 88.00%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9731 97.31%
P-glycoprotein inhibitior - 0.9538 95.38%
P-glycoprotein substrate - 0.9440 94.40%
CYP3A4 substrate - 0.5650 56.50%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.6850 68.50%
CYP2C9 inhibition - 0.7824 78.24%
CYP2C19 inhibition - 0.9103 91.03%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition + 0.7427 74.27%
CYP2C8 inhibition - 0.9384 93.84%
CYP inhibitory promiscuity - 0.6182 61.82%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6738 67.38%
Eye corrosion - 0.9646 96.46%
Eye irritation - 0.6966 69.66%
Skin irritation + 0.6516 65.16%
Skin corrosion - 0.9004 90.04%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7059 70.59%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5835 58.35%
skin sensitisation - 0.7209 72.09%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5581 55.81%
Acute Oral Toxicity (c) III 0.6273 62.73%
Estrogen receptor binding - 0.7815 78.15%
Androgen receptor binding - 0.5356 53.56%
Thyroid receptor binding - 0.6332 63.32%
Glucocorticoid receptor binding - 0.6697 66.97%
Aromatase binding - 0.8277 82.77%
PPAR gamma - 0.5983 59.83%
Honey bee toxicity - 0.9168 91.68%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8446 84.46%

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
CHEMBL1951 P21397 Monoamine oxidase A 95.45% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.13% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.26% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.91% 89.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 92.08% 96.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.84% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.50% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.42% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.96% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.27% 90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139586022
LOTUS LTS0082025
wikiData Q77497099