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(4R,6R,8R,9Z,11E)-16-bromo-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-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 fba62541-812a-4067-a99b-ad0b698ede98
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
IUPAC Name (4R,6R,8R,9Z,11E)-16-bromo-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
SMILES (Canonical) CC1CC2C(O2)C=CC=CC(=O)CC3=C(C(=CC(=C3Br)O)O)C(=O)O1
SMILES (Isomeric) C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)CC3=C(C(=CC(=C3Br)O)O)C(=O)O1
InChI InChI=1S/C18H17BrO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
InChI Key JBMUVSSUWFQXQR-GTMNPGAYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H17BrO6
Molecular Weight 409.20 g/mol
Exact Mass 408.02085 g/mol
Topological Polar Surface Area (TPSA) 96.40 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 6
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 (4R,6R,8R,9Z,11E)-16-bromo-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9325 93.25%
Caco-2 - 0.5365 53.65%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4346 43.46%
OATP2B1 inhibitior - 0.7229 72.29%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9517 95.17%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8147 81.47%
P-glycoprotein inhibitior - 0.7185 71.85%
P-glycoprotein substrate - 0.7814 78.14%
CYP3A4 substrate + 0.5726 57.26%
CYP2C9 substrate - 0.8045 80.45%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition + 0.6530 65.30%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.7828 78.28%
CYP2D6 inhibition - 0.8531 85.31%
CYP1A2 inhibition - 0.8187 81.87%
CYP2C8 inhibition - 0.6205 62.05%
CYP inhibitory promiscuity - 0.7886 78.86%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8378 83.78%
Carcinogenicity (trinary) Danger 0.6147 61.47%
Eye corrosion - 0.9684 96.84%
Eye irritation - 0.8333 83.33%
Skin irritation - 0.6470 64.70%
Skin corrosion - 0.9065 90.65%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5463 54.63%
Micronuclear + 0.7201 72.01%
Hepatotoxicity + 0.7480 74.80%
skin sensitisation - 0.7001 70.01%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6837 68.37%
Acute Oral Toxicity (c) II 0.3193 31.93%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.5952 59.52%
Thyroid receptor binding - 0.6028 60.28%
Glucocorticoid receptor binding + 0.8828 88.28%
Aromatase binding + 0.6408 64.08%
PPAR gamma + 0.5857 58.57%
Honey bee toxicity - 0.7745 77.45%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9886 98.86%

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 99.16% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.09% 91.49%
CHEMBL4208 P20618 Proteasome component C5 93.58% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.89% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.66% 93.40%
CHEMBL2535 P11166 Glucose transporter 89.64% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.42% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.95% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.35% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.42% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.16% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.08% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.79% 96.77%
CHEMBL2581 P07339 Cathepsin D 84.22% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.56% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 83.24% 94.73%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.44% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.27% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.53% 85.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.97% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.55% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.43% 95.52%

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 44606984
LOTUS LTS0262033
wikiData Q105124443