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(3S,4S,5S)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-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 69dca7fa-6545-486c-80d2-f5e2c7f6b8e8
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name (3S,4S,5S)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one
SMILES (Canonical) CC1C(C(=O)OC1C2=CC(=C(C(=C2C3=CC4=C(C=C3)OCO4)OC)OC)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](C(=O)O[C@@H]1C2=CC(=C(C(=C2C3=CC4=C(C=C3)OCO4)OC)OC)OC)C
InChI InChI=1S/C22H24O7/c1-11-12(2)22(23)29-19(11)14-9-17(24-3)20(25-4)21(26-5)18(14)13-6-7-15-16(8-13)28-10-27-15/h6-9,11-12,19H,10H2,1-5H3/t11-,12-,19-/m0/s1
InChI Key BCODXKYYJNZFCJ-ZKTNFTSUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24O7
Molecular Weight 400.40 g/mol
Exact Mass 400.15220310 g/mol
Topological Polar Surface Area (TPSA) 72.40 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4S,5S)-5-[2-(1,3-benzodioxol-5-yl)-3,4,5-trimethoxyphenyl]-3,4-dimethyloxolan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9932 99.32%
Caco-2 + 0.8607 86.07%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7346 73.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9133 91.33%
OATP1B3 inhibitior + 0.9451 94.51%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9660 96.60%
P-glycoprotein inhibitior + 0.7939 79.39%
P-glycoprotein substrate - 0.8665 86.65%
CYP3A4 substrate + 0.6117 61.17%
CYP2C9 substrate - 0.7919 79.19%
CYP2D6 substrate - 0.8293 82.93%
CYP3A4 inhibition + 0.8902 89.02%
CYP2C9 inhibition + 0.9104 91.04%
CYP2C19 inhibition + 0.9300 93.00%
CYP2D6 inhibition - 0.6067 60.67%
CYP1A2 inhibition - 0.6180 61.80%
CYP2C8 inhibition + 0.4937 49.37%
CYP inhibitory promiscuity + 0.9334 93.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4143 41.43%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9101 91.01%
Skin irritation - 0.8095 80.95%
Skin corrosion - 0.9764 97.64%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7364 73.64%
Micronuclear + 0.7774 77.74%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.7407 74.07%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5868 58.68%
Acute Oral Toxicity (c) III 0.5661 56.61%
Estrogen receptor binding + 0.9051 90.51%
Androgen receptor binding + 0.6258 62.58%
Thyroid receptor binding + 0.8042 80.42%
Glucocorticoid receptor binding + 0.8516 85.16%
Aromatase binding + 0.6036 60.36%
PPAR gamma + 0.6592 65.92%
Honey bee toxicity - 0.7837 78.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9733 97.33%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.70% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 96.74% 94.80%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.46% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.01% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.62% 96.77%
CHEMBL2581 P07339 Cathepsin D 92.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.59% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.97% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.45% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.99% 94.45%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.09% 80.96%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.65% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.54% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.22% 97.14%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.02% 82.67%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 83.87% 96.86%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 82.59% 94.03%
CHEMBL2535 P11166 Glucose transporter 82.44% 98.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.62% 100.00%
CHEMBL4349 Q02083 N-acylsphingosine-amidohydrolase 81.03% 93.00%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.01% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.93% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.80% 99.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.38% 96.00%

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.
Cota triumfetti
Eupomatia bennettii

Cross-Links

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PubChem 11682771
LOTUS LTS0023684
wikiData Q105291326