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Isodemethylchodatin

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 d756af34-58a3-4d42-aecb-4560049d358f
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name 2,4,7-trichloro-1,3,6-trihydroxy-5-methoxy-8-methylxanthen-9-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H9Cl3O6/c1-3-4-9(19)5-10(20)7(17)11(21)8(18)13(5)24-14(4)15(23-2)12(22)6(3)16/h20-22H,1-2H3
InChI Key KAUMVNNNVWRHDP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H9Cl3O6
Molecular Weight 391.60 g/mol
Exact Mass 389.946471 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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2,4,7-trichloro-1,3,6-trihydroxy-5-methoxy-8-methylxanthen-9-one
RefChem:149271
CHEBI:206551

2D Structure

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2D Structure of Isodemethylchodatin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9517 95.17%
Caco-2 + 0.5672 56.72%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4690 46.90%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8291 82.91%
OATP1B3 inhibitior + 0.9148 91.48%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6365 63.65%
P-glycoprotein inhibitior - 0.7835 78.35%
P-glycoprotein substrate - 0.9122 91.22%
CYP3A4 substrate + 0.5640 56.40%
CYP2C9 substrate - 0.6279 62.79%
CYP2D6 substrate - 0.8492 84.92%
CYP3A4 inhibition + 0.7463 74.63%
CYP2C9 inhibition - 0.5227 52.27%
CYP2C19 inhibition + 0.6458 64.58%
CYP2D6 inhibition - 0.5327 53.27%
CYP1A2 inhibition + 0.7165 71.65%
CYP2C8 inhibition - 0.6252 62.52%
CYP inhibitory promiscuity + 0.8445 84.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8568 85.68%
Carcinogenicity (trinary) Non-required 0.5008 50.08%
Eye corrosion - 0.9700 97.00%
Eye irritation + 0.7841 78.41%
Skin irritation - 0.6452 64.52%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis + 0.5236 52.36%
Human Ether-a-go-go-Related Gene inhibition - 0.5739 57.39%
Micronuclear + 0.7648 76.48%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8391 83.91%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6417 64.17%
Acute Oral Toxicity (c) III 0.4752 47.52%
Estrogen receptor binding + 0.8610 86.10%
Androgen receptor binding - 0.6158 61.58%
Thyroid receptor binding + 0.6529 65.29%
Glucocorticoid receptor binding + 0.8094 80.94%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7838 78.38%
Honey bee toxicity - 0.9047 90.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9420 94.20%

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 96.70% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.60% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.74% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.56% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.55% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 83.17% 94.73%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 82.61% 91.79%

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 146682699
LOTUS LTS0048742
wikiData Q105137995