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1-(1,3-Benzodioxol-5-yl)-2-[4-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol

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 fafd285f-ce48-4957-bf04-d3fd60ec4a4f
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
IUPAC Name 1-(1,3-benzodioxol-5-yl)-2-[4-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
SMILES (Canonical) CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC(C)C(C5=CC6=C(C=C5)OCO6)O)OC)C
SMILES (Isomeric) CC1C(C(OC1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC(C)C(C5=CC6=C(C=C5)OCO6)O)OC)C
InChI InChI=1S/C30H32O8/c1-16-17(2)30(21-6-9-23-27(13-21)36-15-34-23)38-29(16)20-7-10-24(25(12-20)32-4)37-18(3)28(31)19-5-8-22-26(11-19)35-14-33-22/h5-13,16-18,28-31H,14-15H2,1-4H3
InChI Key XYQJFJKRYAIFAO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H32O8
Molecular Weight 520.60 g/mol
Exact Mass 520.20971797 g/mol
Topological Polar Surface Area (TPSA) 84.80 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.74
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-(1,3-Benzodioxol-5-yl)-2-[4-[5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9806 98.06%
Caco-2 - 0.6658 66.58%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 0.8632 86.32%
OATP1B1 inhibitior + 0.9052 90.52%
OATP1B3 inhibitior + 0.9523 95.23%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9474 94.74%
P-glycoprotein inhibitior + 0.8873 88.73%
P-glycoprotein substrate - 0.6713 67.13%
CYP3A4 substrate + 0.5427 54.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6666 66.66%
CYP3A4 inhibition + 0.7932 79.32%
CYP2C9 inhibition + 0.9225 92.25%
CYP2C19 inhibition + 0.8968 89.68%
CYP2D6 inhibition - 0.5796 57.96%
CYP1A2 inhibition - 0.5742 57.42%
CYP2C8 inhibition - 0.8349 83.49%
CYP inhibitory promiscuity + 0.8937 89.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9208 92.08%
Carcinogenicity (trinary) Warning 0.3419 34.19%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9065 90.65%
Skin irritation - 0.8055 80.55%
Skin corrosion - 0.9675 96.75%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7494 74.94%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.7868 78.68%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6581 65.81%
Acute Oral Toxicity (c) III 0.6728 67.28%
Estrogen receptor binding + 0.8358 83.58%
Androgen receptor binding + 0.6443 64.43%
Thyroid receptor binding + 0.6434 64.34%
Glucocorticoid receptor binding + 0.7663 76.63%
Aromatase binding - 0.5259 52.59%
PPAR gamma + 0.7704 77.04%
Honey bee toxicity - 0.7685 76.85%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9423 94.23%

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 98.40% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.91% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.48% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.63% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.52% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.64% 96.77%
CHEMBL4208 P20618 Proteasome component C5 90.25% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.38% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.19% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.08% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.81% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.35% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.11% 95.89%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 87.82% 96.86%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.25% 89.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.95% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.22% 94.45%
CHEMBL2535 P11166 Glucose transporter 84.82% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.45% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 84.32% 94.73%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.14% 82.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.45% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.65% 89.00%
CHEMBL3438 Q05513 Protein kinase C zeta 80.75% 88.48%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.11% 97.33%

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.
Saururus chinensis

Cross-Links

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PubChem 74392344
LOTUS LTS0140932
wikiData Q105344625