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Dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxospiro[1,3-benzodioxine-2,2'-4-oxatricyclo[5.3.1.03,8]undeca-5,9-diene]-1',7'-dicarboxylate

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 4d3a3df8-1d23-487c-a880-a874811bf489
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxospiro[1,3-benzodioxine-2,2'-4-oxatricyclo[5.3.1.03,8]undeca-5,9-diene]-1',7'-dicarboxylate
SMILES (Canonical) CCCCCCCC1=COC2(C3(C1(CC(C24OC5=CC(=CC(=C5C(=O)O4)O)C)(C=C3OC)C(=O)OC)C(=O)OC)Cl)O
SMILES (Isomeric) CCCCCCCC1=COC2(C3(C1(CC(C24OC5=CC(=CC(=C5C(=O)O4)O)C)(C=C3OC)C(=O)OC)C(=O)OC)Cl)O
InChI InChI=1S/C30H35ClO11/c1-6-7-8-9-10-11-18-15-40-29(36)28(31)21(37-3)14-26(24(34)38-4,16-27(18,28)25(35)39-5)30(29)41-20-13-17(2)12-19(32)22(20)23(33)42-30/h12-15,32,36H,6-11,16H2,1-5H3
InChI Key BFLCOAQRRKCNJI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H35ClO11
Molecular Weight 607.00 g/mol
Exact Mass 606.1867896 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dimethyl 8'-chloro-6'-heptyl-3',5-dihydroxy-9'-methoxy-7-methyl-4-oxospiro[1,3-benzodioxine-2,2'-4-oxatricyclo[5.3.1.03,8]undeca-5,9-diene]-1',7'-dicarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9741 97.41%
Caco-2 - 0.7226 72.26%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7280 72.80%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8341 83.41%
OATP1B3 inhibitior - 0.2491 24.91%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9866 98.66%
P-glycoprotein inhibitior + 0.7872 78.72%
P-glycoprotein substrate + 0.6711 67.11%
CYP3A4 substrate + 0.7127 71.27%
CYP2C9 substrate + 0.6147 61.47%
CYP2D6 substrate - 0.8583 85.83%
CYP3A4 inhibition - 0.8782 87.82%
CYP2C9 inhibition - 0.6939 69.39%
CYP2C19 inhibition - 0.6778 67.78%
CYP2D6 inhibition - 0.8395 83.95%
CYP1A2 inhibition - 0.6598 65.98%
CYP2C8 inhibition + 0.7310 73.10%
CYP inhibitory promiscuity - 0.5785 57.85%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8857 88.57%
Carcinogenicity (trinary) Non-required 0.4988 49.88%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.6807 68.07%
Skin corrosion - 0.9344 93.44%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4111 41.11%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8363 83.63%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6467 64.67%
Acute Oral Toxicity (c) III 0.4321 43.21%
Estrogen receptor binding + 0.7833 78.33%
Androgen receptor binding + 0.8058 80.58%
Thyroid receptor binding + 0.6439 64.39%
Glucocorticoid receptor binding + 0.8078 80.78%
Aromatase binding + 0.7757 77.57%
PPAR gamma + 0.6872 68.72%
Honey bee toxicity - 0.8472 84.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7852 78.52%
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 99.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.71% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.53% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.43% 95.17%
CHEMBL230 P35354 Cyclooxygenase-2 95.67% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 95.45% 96.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 94.11% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.98% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 92.72% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.94% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.95% 99.17%
CHEMBL4208 P20618 Proteasome component C5 87.89% 90.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.57% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.89% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.42% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.39% 99.23%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.39% 90.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.57% 96.77%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.18% 92.08%

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 162983681
LOTUS LTS0118812
wikiData Q103816709