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1-(1,2-Dihydroxyethyl)-3-[4-[2-hydroxy-4-(3-hydroxypropyl)-6-methoxyphenoxy]-3,5-dimethoxyphenyl]-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one

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 feb840f3-947d-4768-8fad-dffe70daad90
Taxonomy Benzenoids > Benzene and substituted derivatives > Diphenylethers
IUPAC Name 1-(1,2-dihydroxyethyl)-3-[4-[2-hydroxy-4-(3-hydroxypropyl)-6-methoxyphenoxy]-3,5-dimethoxyphenyl]-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one
SMILES (Canonical) COC1=CC(=CC(=C1OC2=C(C=C(C=C2OC)C3C(C4(C=C(C(=O)C(=C4)OC)OC)C(O3)C(CO)O)CO)OC)O)CCCO
SMILES (Isomeric) COC1=CC(=CC(=C1OC2=C(C=C(C=C2OC)C3C(C4(C=C(C(=O)C(=C4)OC)OC)C(O3)C(CO)O)CO)OC)O)CCCO
InChI InChI=1S/C32H40O13/c1-39-22-10-17(7-6-8-33)9-20(36)29(22)44-30-23(40-2)11-18(12-24(30)41-3)28-19(15-34)32(31(45-28)21(37)16-35)13-25(42-4)27(38)26(14-32)43-5/h9-14,19,21,28,31,33-37H,6-8,15-16H2,1-5H3
InChI Key SVFQOMOXFDMTHT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O13
Molecular Weight 632.70 g/mol
Exact Mass 632.24689133 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.17
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(1,2-Dihydroxyethyl)-3-[4-[2-hydroxy-4-(3-hydroxypropyl)-6-methoxyphenoxy]-3,5-dimethoxyphenyl]-4-(hydroxymethyl)-7,9-dimethoxy-2-oxaspiro[4.5]deca-6,9-dien-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9582 95.82%
Caco-2 - 0.8119 81.19%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8309 83.09%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8482 84.82%
OATP1B3 inhibitior + 0.9526 95.26%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9490 94.90%
P-glycoprotein inhibitior + 0.7887 78.87%
P-glycoprotein substrate - 0.5183 51.83%
CYP3A4 substrate + 0.6741 67.41%
CYP2C9 substrate - 0.8056 80.56%
CYP2D6 substrate - 0.7805 78.05%
CYP3A4 inhibition - 0.7213 72.13%
CYP2C9 inhibition - 0.6968 69.68%
CYP2C19 inhibition - 0.6766 67.66%
CYP2D6 inhibition - 0.9043 90.43%
CYP1A2 inhibition - 0.6336 63.36%
CYP2C8 inhibition + 0.7385 73.85%
CYP inhibitory promiscuity - 0.6550 65.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5802 58.02%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9143 91.43%
Skin irritation - 0.7963 79.63%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8284 82.84%
Micronuclear - 0.5741 57.41%
Hepatotoxicity - 0.6447 64.47%
skin sensitisation - 0.8226 82.26%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7852 78.52%
Acute Oral Toxicity (c) III 0.4721 47.21%
Estrogen receptor binding + 0.8199 81.99%
Androgen receptor binding + 0.7038 70.38%
Thyroid receptor binding + 0.5496 54.96%
Glucocorticoid receptor binding + 0.7308 73.08%
Aromatase binding + 0.6705 67.05%
PPAR gamma + 0.6153 61.53%
Honey bee toxicity - 0.8061 80.61%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8626 86.26%

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 97.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.42% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.88% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.53% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.60% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.85% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.62% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.33% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.88% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.64% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.49% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.13% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.32% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.18% 86.92%
CHEMBL2535 P11166 Glucose transporter 85.54% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.95% 97.14%
CHEMBL236 P41143 Delta opioid receptor 84.75% 99.35%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.43% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.04% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.34% 96.61%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.97% 97.50%
CHEMBL4581 P52732 Kinesin-like protein 1 80.95% 93.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Coptis japonica

Cross-Links

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PubChem 85220212
LOTUS LTS0173872
wikiData Q105261941