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5-[4-Hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-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 d6cdb45c-7138-45ff-9578-9060ffb2ba65
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans
IUPAC Name 5-[4-hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
SMILES (Canonical) COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C3C(C(CO3)(CC4=CC(=C(C=C4)O)OC)O)CO)OC)O)C5C(C(CO5)(CC6=CC(=C(C=C6)O)OC)O)CO
SMILES (Isomeric) COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C3C(C(CO3)(CC4=CC(=C(C=C4)O)OC)O)CO)OC)O)C5C(C(CO5)(CC6=CC(=C(C=C6)O)OC)O)CO
InChI InChI=1S/C40H46O14/c1-49-31-9-21(5-7-29(31)43)15-39(47)19-53-37(27(39)17-41)23-11-25(35(45)33(13-23)51-3)26-12-24(14-34(52-4)36(26)46)38-28(18-42)40(48,20-54-38)16-22-6-8-30(44)32(10-22)50-2/h5-14,27-28,37-38,41-48H,15-20H2,1-4H3
InChI Key JTVJZJDQKYSORU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H46O14
Molecular Weight 750.80 g/mol
Exact Mass 750.28875614 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4-Hydroxy-3-[2-hydroxy-5-[4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-3-methoxyphenyl]-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8370 83.70%
Caco-2 - 0.8505 85.05%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7562 75.62%
OATP2B1 inhibitior - 0.7186 71.86%
OATP1B1 inhibitior + 0.8891 88.91%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9715 97.15%
P-glycoprotein inhibitior + 0.7766 77.66%
P-glycoprotein substrate - 0.5615 56.15%
CYP3A4 substrate + 0.6167 61.67%
CYP2C9 substrate - 0.7924 79.24%
CYP2D6 substrate - 0.6715 67.15%
CYP3A4 inhibition - 0.6742 67.42%
CYP2C9 inhibition - 0.7616 76.16%
CYP2C19 inhibition - 0.7154 71.54%
CYP2D6 inhibition - 0.9117 91.17%
CYP1A2 inhibition - 0.8255 82.55%
CYP2C8 inhibition + 0.8083 80.83%
CYP inhibitory promiscuity + 0.5180 51.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5509 55.09%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.8330 83.30%
Skin corrosion - 0.9549 95.49%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8769 87.69%
Micronuclear - 0.5226 52.26%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8416 84.16%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.8194 81.94%
Acute Oral Toxicity (c) III 0.5930 59.30%
Estrogen receptor binding + 0.8307 83.07%
Androgen receptor binding + 0.7574 75.74%
Thyroid receptor binding + 0.6171 61.71%
Glucocorticoid receptor binding + 0.7318 73.18%
Aromatase binding + 0.6478 64.78%
PPAR gamma + 0.7522 75.22%
Honey bee toxicity - 0.8632 86.32%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8354 83.54%

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 99.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.61% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.50% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.30% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.57% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.44% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.42% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.76% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.66% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.24% 95.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.06% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.89% 99.15%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.45% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.52% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.23% 94.45%
CHEMBL2535 P11166 Glucose transporter 82.19% 98.75%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.87% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.93% 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.
Cerbera manghas
Cerbera odollam
Cydonia oblonga

Cross-Links

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PubChem 14033810
LOTUS LTS0153549
wikiData Q104919075