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Chlorophellin B

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 475e30cd-3576-4957-87fe-d2325ff0c0e3
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylethers
IUPAC Name 2,4-dichloro-3-methoxy-5,6-bis(2,3,5,6-tetrachloro-4-methoxyphenoxy)phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H10Cl10O6/c1-33-15-4(22)8(26)18(9(27)5(15)23)36-20-13(31)17(35-3)12(30)14(32)21(20)37-19-10(28)6(24)16(34-2)7(25)11(19)29/h32H,1-3H3
InChI Key CPORQNGPHLLMIO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H10Cl10O6
Molecular Weight 712.80 g/mol
Exact Mass 711.730365 g/mol
Topological Polar Surface Area (TPSA) 66.40 Ų
XlogP 10.80
Atomic LogP (AlogP) 11.54
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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CHEMBL521730

2D Structure

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2D Structure of Chlorophellin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9889 98.89%
Caco-2 - 0.6217 62.17%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8302 83.02%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior + 0.9057 90.57%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8672 86.72%
P-glycoprotein inhibitior - 0.4536 45.36%
P-glycoprotein substrate - 0.9710 97.10%
CYP3A4 substrate - 0.5494 54.94%
CYP2C9 substrate - 0.7949 79.49%
CYP2D6 substrate - 0.6648 66.48%
CYP3A4 inhibition - 0.7709 77.09%
CYP2C9 inhibition - 0.8418 84.18%
CYP2C19 inhibition + 0.7558 75.58%
CYP2D6 inhibition - 0.8882 88.82%
CYP1A2 inhibition + 0.6172 61.72%
CYP2C8 inhibition - 0.7229 72.29%
CYP inhibitory promiscuity + 0.6590 65.90%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.6557 65.57%
Carcinogenicity (trinary) Non-required 0.5695 56.95%
Eye corrosion - 0.9713 97.13%
Eye irritation - 0.6408 64.08%
Skin irritation - 0.6715 67.15%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4540 45.40%
Micronuclear - 0.5367 53.67%
Hepatotoxicity + 0.6659 66.59%
skin sensitisation - 0.7821 78.21%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.5833 58.33%
Acute Oral Toxicity (c) III 0.5931 59.31%
Estrogen receptor binding + 0.8460 84.60%
Androgen receptor binding - 0.8437 84.37%
Thyroid receptor binding + 0.7796 77.96%
Glucocorticoid receptor binding + 0.7648 76.48%
Aromatase binding + 0.6540 65.40%
PPAR gamma + 0.7669 76.69%
Honey bee toxicity - 0.9618 96.18%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9850 98.50%

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 95.34% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.41% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.98% 94.45%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 81.25% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.94% 95.56%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.47% 97.88%

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 44587462
LOTUS LTS0006689
wikiData Q103817931