PlantaeDB Logo
Login Sign-up

5-[(3S,3aS,6R,6aS)-6-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]-1,3-benzodioxole

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

Top
Internal ID dc7f3603-26b6-49a8-8f84-b61c3b50e8b9
Taxonomy Organoheterocyclic compounds > Benzodioxoles
IUPAC Name 5-[(3S,3aS,6R,6aS)-6-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]-1,3-benzodioxole
SMILES (Canonical) COC1=CC(=CC(=C1OC)OC)C2C3C(CO2)C(CO3)C4=CC5=C(C=C4)OCO5
SMILES (Isomeric) COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@H](CO2)[C@H](CO3)C4=CC5=C(C=C4)OCO5
InChI InChI=1S/C22H24O7/c1-23-18-7-13(8-19(24-2)22(18)25-3)20-21-15(10-26-20)14(9-27-21)12-4-5-16-17(6-12)29-11-28-16/h4-8,14-15,20-21H,9-11H2,1-3H3/t14-,15-,20-,21+/m1/s1
InChI Key YTRXGOQNELJDMB-LYDRAKHJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H24O7
Molecular Weight 400.40 g/mol
Exact Mass 400.15220310 g/mol
Topological Polar Surface Area (TPSA) 64.60 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.31
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5-[(3S,3aS,6R,6aS)-6-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]furan-3-yl]-1,3-benzodioxole

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 + 0.7291 72.91%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7285 72.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9327 93.27%
OATP1B3 inhibitior + 0.9736 97.36%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9134 91.34%
P-glycoprotein inhibitior + 0.7776 77.76%
P-glycoprotein substrate - 0.8974 89.74%
CYP3A4 substrate + 0.5752 57.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6865 68.65%
CYP3A4 inhibition + 0.8988 89.88%
CYP2C9 inhibition + 0.8463 84.63%
CYP2C19 inhibition + 0.9238 92.38%
CYP2D6 inhibition - 0.5518 55.18%
CYP1A2 inhibition + 0.5353 53.53%
CYP2C8 inhibition + 0.5665 56.65%
CYP inhibitory promiscuity + 0.9391 93.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9108 91.08%
Carcinogenicity (trinary) Non-required 0.4313 43.13%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.8430 84.30%
Skin irritation - 0.8428 84.28%
Skin corrosion - 0.9718 97.18%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8316 83.16%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.6967 69.67%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7840 78.40%
Acute Oral Toxicity (c) III 0.6286 62.86%
Estrogen receptor binding + 0.7830 78.30%
Androgen receptor binding + 0.7003 70.03%
Thyroid receptor binding + 0.6531 65.31%
Glucocorticoid receptor binding + 0.6836 68.36%
Aromatase binding - 0.6707 67.07%
PPAR gamma + 0.6698 66.98%
Honey bee toxicity - 0.7933 79.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9883 98.83%

Targets

Top

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 96.81% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.89% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.68% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.47% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.29% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.38% 85.14%
CHEMBL2535 P11166 Glucose transporter 89.80% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.48% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.06% 89.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.96% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.74% 97.14%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.55% 80.96%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.27% 96.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.21% 85.49%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.15% 82.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.62% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.93% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 84.27% 92.98%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.09% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.94% 86.33%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.44% 96.86%
CHEMBL2581 P07339 Cathepsin D 81.84% 98.95%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.75% 89.44%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.37% 100.00%
CHEMBL3438 Q05513 Protein kinase C zeta 80.25% 88.48%

Plants that contains it

Top
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.
Magnolia biondii

Cross-Links

Top
PubChem 163106788
LOTUS LTS0004678
wikiData Q105361905