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1-(1,3-Benzodioxol-5-yl)-2-[4-[5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-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 a245ee66-3b1a-457a-b181-63d9b7d9c0d6
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans
IUPAC Name 1-(1,3-benzodioxol-5-yl)-2-[4-[5-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
SMILES (Canonical) CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC7=C(C=C6)OCO7)O)OC)C
SMILES (Isomeric) CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC4=C(C=C3)OCO4)O)OC)C5=CC(=C(C=C5)OC(C)C(C6=CC7=C(C=C6)OCO7)O)OC)C
InChI InChI=1S/C40H44O11/c1-21-22(2)40(28-10-14-32(34(18-28)44-6)50-24(4)38(42)26-8-12-30-36(16-26)48-20-46-30)51-39(21)27-9-13-31(33(17-27)43-5)49-23(3)37(41)25-7-11-29-35(15-25)47-19-45-29/h7-18,21-24,37-42H,19-20H2,1-6H3
InChI Key LYCHOCVOTFRHJE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H44O11
Molecular Weight 700.80 g/mol
Exact Mass 700.28836222 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 7.25
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 12

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-[4-[1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-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 + 0.9687 96.87%
Caco-2 - 0.8274 82.74%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7758 77.58%
OATP2B1 inhibitior + 0.5740 57.40%
OATP1B1 inhibitior + 0.9060 90.60%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9686 96.86%
P-glycoprotein inhibitior + 0.8148 81.48%
P-glycoprotein substrate - 0.6559 65.59%
CYP3A4 substrate + 0.5327 53.27%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6666 66.66%
CYP3A4 inhibition + 0.7008 70.08%
CYP2C9 inhibition + 0.9056 90.56%
CYP2C19 inhibition + 0.8692 86.92%
CYP2D6 inhibition - 0.5819 58.19%
CYP1A2 inhibition - 0.6359 63.59%
CYP2C8 inhibition - 0.8422 84.22%
CYP inhibitory promiscuity + 0.9223 92.23%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9208 92.08%
Carcinogenicity (trinary) Non-required 0.3531 35.31%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.8154 81.54%
Skin corrosion - 0.9633 96.33%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6475 64.75%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.7875 78.75%
skin sensitisation - 0.8234 82.34%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6838 68.38%
Acute Oral Toxicity (c) III 0.7137 71.37%
Estrogen receptor binding + 0.8103 81.03%
Androgen receptor binding + 0.7626 76.26%
Thyroid receptor binding + 0.5875 58.75%
Glucocorticoid receptor binding + 0.7363 73.63%
Aromatase binding + 0.5896 58.96%
PPAR gamma + 0.7572 75.72%
Honey bee toxicity - 0.7714 77.14%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9455 94.55%

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 98.57% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.32% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.93% 91.11%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.11% 94.80%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.58% 96.77%
CHEMBL4208 P20618 Proteasome component C5 90.91% 90.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.13% 89.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.28% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.08% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.67% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.59% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.42% 94.45%
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 87.67% 96.86%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.23% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.27% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.45% 89.50%
CHEMBL2535 P11166 Glucose transporter 83.57% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 83.48% 94.73%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.45% 82.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.33% 89.00%

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.
Saururus chinensis

Cross-Links

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PubChem 85143608
LOTUS LTS0193676
wikiData Q105159221