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Chlorocyclinone 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 8bdf8b3f-ede3-4a32-aa31-01cbea458db0
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name methyl 9-(1-acetyloxyethyl)-2-chloro-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxobenzo[a]anthracene-10-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H21ClO9/c1-9-6-12-7-15(29)19-20(17(12)25(34-4)21(9)27)22(30)13-8-14(26(33)35-5)16(10(2)36-11(3)28)23(31)18(13)24(19)32/h6-8,10,29,31H,1-5H3
InChI Key MFLXCCWOEBQIHW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H21ClO9
Molecular Weight 512.90 g/mol
Exact Mass 512.0874099 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.41
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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CHEMBL254814
BDBM50228360
methyl 9-[1-(acetyloxyethyl)]-2-chloro-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate

2D Structure

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2D Structure of Chlorocyclinone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9869 98.69%
Caco-2 - 0.5370 53.70%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7510 75.10%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8389 83.89%
OATP1B3 inhibitior - 0.2953 29.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8849 88.49%
P-glycoprotein inhibitior + 0.7121 71.21%
P-glycoprotein substrate - 0.6052 60.52%
CYP3A4 substrate + 0.6513 65.13%
CYP2C9 substrate - 0.7941 79.41%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.9251 92.51%
CYP2C9 inhibition - 0.6878 68.78%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.8969 89.69%
CYP1A2 inhibition + 0.5893 58.93%
CYP2C8 inhibition + 0.5746 57.46%
CYP inhibitory promiscuity - 0.7689 76.89%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7148 71.48%
Carcinogenicity (trinary) Danger 0.4349 43.49%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.8492 84.92%
Skin irritation - 0.6678 66.78%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4921 49.21%
Micronuclear + 0.7174 71.74%
Hepatotoxicity + 0.5473 54.73%
skin sensitisation - 0.9162 91.62%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6881 68.81%
Acute Oral Toxicity (c) II 0.5331 53.31%
Estrogen receptor binding + 0.8194 81.94%
Androgen receptor binding + 0.6197 61.97%
Thyroid receptor binding + 0.5478 54.78%
Glucocorticoid receptor binding + 0.8029 80.29%
Aromatase binding - 0.5093 50.93%
PPAR gamma + 0.7019 70.19%
Honey bee toxicity - 0.8461 84.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6327 63.27%
Fish aquatic toxicity + 0.9974 99.74%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 100 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.27% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.66% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.19% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.14% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.07% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 91.82% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.97% 94.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.63% 90.71%
CHEMBL4208 P20618 Proteasome component C5 87.45% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.28% 85.14%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.11% 96.21%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.99% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.37% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.99% 96.90%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.83% 96.67%
CHEMBL2535 P11166 Glucose transporter 84.24% 98.75%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.92% 94.80%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.84% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.35% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.20% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.43% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.95% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 81.85% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.76% 96.77%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.71% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.50% 93.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.50% 96.09%
CHEMBL267 P12931 Tyrosine-protein kinase SRC 81.39% 95.69%
CHEMBL2056 P21728 Dopamine D1 receptor 81.10% 91.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.01% 89.00%

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 24762580
LOTUS LTS0205001
wikiData Q77504361