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(3Z)-7,16,18-trichloro-11,22-dihydroxy-4,19,19-trimethyl-8-methylidene-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,10,12,14(22)-tetraene-15,21-dione

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 c140d9c0-3ad1-430b-a366-a448022646e4
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (3Z)-7,16,18-trichloro-11,22-dihydroxy-4,19,19-trimethyl-8-methylidene-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,10,12,14(22)-tetraene-15,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H27Cl3O5/c1-12-5-6-16(26)13(2)9-14-17(29)10-15-19(20(14)30)22(32)24(28)11-18(27)23(3,4)33-25(24,8-7-12)21(15)31/h7,10,16,18,29-30H,2,5-6,8-9,11H2,1,3-4H3/b12-7-
InChI Key TUASWIIAAPWHMO-GHXNOFRVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H27Cl3O5
Molecular Weight 513.80 g/mol
Exact Mass 512.092407 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.84
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3Z)-7,16,18-trichloro-11,22-dihydroxy-4,19,19-trimethyl-8-methylidene-20-oxatetracyclo[11.7.1.110,14.01,16]docosa-3,10,12,14(22)-tetraene-15,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 - 0.6506 65.06%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7247 72.47%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7872 78.72%
OATP1B3 inhibitior + 0.8561 85.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9270 92.70%
P-glycoprotein inhibitior - 0.4589 45.89%
P-glycoprotein substrate - 0.6334 63.34%
CYP3A4 substrate + 0.7086 70.86%
CYP2C9 substrate - 0.6140 61.40%
CYP2D6 substrate - 0.8211 82.11%
CYP3A4 inhibition - 0.8100 81.00%
CYP2C9 inhibition - 0.6473 64.73%
CYP2C19 inhibition - 0.6879 68.79%
CYP2D6 inhibition - 0.8774 87.74%
CYP1A2 inhibition - 0.5092 50.92%
CYP2C8 inhibition + 0.7908 79.08%
CYP inhibitory promiscuity - 0.7525 75.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8649 86.49%
Carcinogenicity (trinary) Non-required 0.6610 66.10%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.6862 68.62%
Skin corrosion - 0.9090 90.90%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4501 45.01%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5481 54.81%
skin sensitisation - 0.7540 75.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.4863 48.63%
Acute Oral Toxicity (c) III 0.4661 46.61%
Estrogen receptor binding + 0.7295 72.95%
Androgen receptor binding + 0.7132 71.32%
Thyroid receptor binding + 0.6819 68.19%
Glucocorticoid receptor binding + 0.8499 84.99%
Aromatase binding + 0.7874 78.74%
PPAR gamma + 0.7985 79.85%
Honey bee toxicity - 0.7831 78.31%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.53% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.74% 96.21%
CHEMBL1951 P21397 Monoamine oxidase A 94.53% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.14% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.71% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.54% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.17% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.08% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.16% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.24% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.40% 85.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.54% 92.94%
CHEMBL1871 P10275 Androgen Receptor 85.42% 96.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.21% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.05% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.68% 95.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.49% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.04% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.84% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.42% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.34% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.77% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.57% 94.78%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.32% 95.78%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.29% 96.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 80.19% 96.09%

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 92029308
LOTUS LTS0142516
wikiData Q105264648