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methyl 7'-chloro-4'-(6,7-dihydroxy-2,2-dimethyl-1a,3a,6,7-tetrahydro-1H-cyclopropa[c][1]benzofuran-4-yl)-3',5-dihydroxy-6',7-dimethyl-4,8'-dioxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]dec-4-ene]-1'-carboxylate

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 9217568f-f0dc-41c3-8c24-a3ab7f08e34c
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name methyl 7'-chloro-4'-(6,7-dihydroxy-2,2-dimethyl-1a,3a,6,7-tetrahydro-1H-cyclopropa[c][1]benzofuran-4-yl)-3',5-dihydroxy-6',7-dimethyl-4,8'-dioxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]dec-4-ene]-1'-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H33ClO11/c1-13-6-16(34)21-18(7-13)42-32(44-24(21)38)28(25(39)41-5)11-20(36)30(33)27(4,12-28)9-15(31(30,32)40)14-8-17(35)22(37)29-10-19(29)26(2,3)43-23(14)29/h6-9,17,19,22-23,34-35,37,40H,10-12H2,1-5H3
InChI Key MSCIFXRANQPNQM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H33ClO11
Molecular Weight 629.00 g/mol
Exact Mass 628.1711396 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 7'-chloro-4'-(6,7-dihydroxy-2,2-dimethyl-1a,3a,6,7-tetrahydro-1H-cyclopropa[c][1]benzofuran-4-yl)-3',5-dihydroxy-6',7-dimethyl-4,8'-dioxospiro[1,3-benzodioxine-2,2'-tricyclo[4.3.1.03,7]dec-4-ene]-1'-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 - 0.8027 80.27%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6850 68.50%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.8352 83.52%
OATP1B3 inhibitior + 0.7896 78.96%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9492 94.92%
P-glycoprotein inhibitior + 0.7124 71.24%
P-glycoprotein substrate + 0.6785 67.85%
CYP3A4 substrate + 0.7310 73.10%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8677 86.77%
CYP3A4 inhibition - 0.7211 72.11%
CYP2C9 inhibition - 0.6309 63.09%
CYP2C19 inhibition - 0.5585 55.85%
CYP2D6 inhibition - 0.8909 89.09%
CYP1A2 inhibition - 0.7539 75.39%
CYP2C8 inhibition + 0.7884 78.84%
CYP inhibitory promiscuity - 0.6616 66.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8238 82.38%
Carcinogenicity (trinary) Danger 0.5172 51.72%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9156 91.56%
Skin irritation - 0.7382 73.82%
Skin corrosion - 0.9144 91.44%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5577 55.77%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8119 81.19%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6536 65.36%
Acute Oral Toxicity (c) III 0.3258 32.58%
Estrogen receptor binding + 0.7765 77.65%
Androgen receptor binding + 0.7908 79.08%
Thyroid receptor binding + 0.6302 63.02%
Glucocorticoid receptor binding + 0.7271 72.71%
Aromatase binding + 0.7379 73.79%
PPAR gamma + 0.7196 71.96%
Honey bee toxicity - 0.6854 68.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5900 59.00%
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 99.75% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.11% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.89% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.81% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.75% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.30% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.22% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.24% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.81% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.60% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.93% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 87.67% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.26% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.68% 85.30%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.71% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.71% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.41% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.39% 93.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.36% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.45% 96.77%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.76% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.02% 92.62%

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 76187359
LOTUS LTS0028269
wikiData Q104172018