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5,5,15-Trichloro-7,10,14-trihydroxypentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-1,8,10,13(18),14,16-hexaene-3,12,19-trione

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 fdd7c3e3-375e-470c-b2a8-ace91d4c69aa
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 5,5,15-trichloro-7,10,14-trihydroxypentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-1,8,10,13(18),14,16-hexaene-3,12,19-trione
SMILES (Canonical) C1=CC(=C(C2=C1C(=O)C3=C4C(=CC(=C3C2=O)O)C(C5C(C4=O)C5(Cl)Cl)O)O)Cl
SMILES (Isomeric) C1=CC(=C(C2=C1C(=O)C3=C4C(=CC(=C3C2=O)O)C(C5C(C4=O)C5(Cl)Cl)O)O)Cl
InChI InChI=1S/C19H9Cl3O6/c20-6-2-1-4-9(16(6)26)17(27)10-7(23)3-5-8(11(10)14(4)24)18(28)13-12(15(5)25)19(13,21)22/h1-3,12-13,15,23,25-26H
InChI Key HIUKLKLVZUROPQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H9Cl3O6
Molecular Weight 439.60 g/mol
Exact Mass 437.946471 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.18
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEBI:213810
5,5,15-trichloro-7,10,14-trihydroxypentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-1,8,10,13(18),14,16-hexaene-3,12,19-trione

2D Structure

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2D Structure of 5,5,15-Trichloro-7,10,14-trihydroxypentacyclo[9.8.0.02,8.04,6.013,18]nonadeca-1,8,10,13(18),14,16-hexaene-3,12,19-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9807 98.07%
Caco-2 - 0.8166 81.66%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7596 75.96%
OATP2B1 inhibitior - 0.7039 70.39%
OATP1B1 inhibitior + 0.8597 85.97%
OATP1B3 inhibitior + 0.9002 90.02%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7113 71.13%
P-glycoprotein inhibitior - 0.8193 81.93%
P-glycoprotein substrate - 0.7161 71.61%
CYP3A4 substrate + 0.6299 62.99%
CYP2C9 substrate - 0.6134 61.34%
CYP2D6 substrate - 0.8267 82.67%
CYP3A4 inhibition - 0.7443 74.43%
CYP2C9 inhibition + 0.6674 66.74%
CYP2C19 inhibition + 0.5958 59.58%
CYP2D6 inhibition - 0.7139 71.39%
CYP1A2 inhibition + 0.6746 67.46%
CYP2C8 inhibition + 0.5448 54.48%
CYP inhibitory promiscuity - 0.7051 70.51%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6791 67.91%
Carcinogenicity (trinary) Non-required 0.4830 48.30%
Eye corrosion - 0.9792 97.92%
Eye irritation - 0.6686 66.86%
Skin irritation + 0.6625 66.25%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis + 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7932 79.32%
Micronuclear + 0.7174 71.74%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.6433 64.33%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5996 59.96%
Acute Oral Toxicity (c) III 0.4030 40.30%
Estrogen receptor binding + 0.7687 76.87%
Androgen receptor binding + 0.6702 67.02%
Thyroid receptor binding + 0.5471 54.71%
Glucocorticoid receptor binding + 0.8753 87.53%
Aromatase binding - 0.5092 50.92%
PPAR gamma + 0.8931 89.31%
Honey bee toxicity - 0.8074 80.74%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9968 99.68%

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 99.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.27% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.54% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 91.53% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.35% 96.38%
CHEMBL3194 P02766 Transthyretin 90.55% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.74% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.64% 89.00%
CHEMBL4530 P00488 Coagulation factor XIII 85.30% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.27% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.81% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.22% 85.11%
CHEMBL4208 P20618 Proteasome component C5 83.47% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.44% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.38% 96.67%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.31% 89.62%
CHEMBL1929 P47989 Xanthine dehydrogenase 82.24% 96.12%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.23% 96.90%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.61% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 81.61% 94.73%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 81.50% 82.67%
CHEMBL226 P30542 Adenosine A1 receptor 81.10% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.70% 94.45%

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 49780532
LOTUS LTS0010708
wikiData Q104167903