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2-[[1,6-Dihydroxy-5,10-bis(4-hydroxyphenyl)-4b,9b-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dihydroindeno[2,1-a]inden-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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 b4255471-9220-4270-a526-748ead74b371
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 2-[[1,6-dihydroxy-5,10-bis(4-hydroxyphenyl)-4b,9b-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dihydroindeno[2,1-a]inden-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC12C(C3=C(C1(C(C4=C2C=C(C=C4O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)C)C=C(C=C3O)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O
SMILES (Isomeric) CC12C(C3=C(C1(C(C4=C2C=C(C=C4O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC=C(C=C6)O)C)C=C(C=C3O)OC7C(C(C(C(O7)CO)O)O)O)C8=CC=C(C=C8)O
InChI InChI=1S/C42H46O16/c1-41-23-11-21(55-39-37(53)35(51)33(49)27(15-43)57-39)13-25(47)29(23)32(18-5-9-20(46)10-6-18)42(41,2)24-12-22(56-40-38(54)36(52)34(50)28(16-44)58-40)14-26(48)30(24)31(41)17-3-7-19(45)8-4-17/h3-14,27-28,31-40,43-54H,15-16H2,1-2H3
InChI Key HEQJMQFXGQTBFK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H46O16
Molecular Weight 806.80 g/mol
Exact Mass 806.27858538 g/mol
Topological Polar Surface Area (TPSA) 280.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.37
H-Bond Acceptor 16
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[1,6-Dihydroxy-5,10-bis(4-hydroxyphenyl)-4b,9b-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dihydroindeno[2,1-a]inden-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5614 56.14%
Caco-2 - 0.8799 87.99%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6743 67.43%
OATP2B1 inhibitior - 0.7157 71.57%
OATP1B1 inhibitior + 0.8943 89.43%
OATP1B3 inhibitior + 0.9635 96.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8451 84.51%
P-glycoprotein inhibitior + 0.6905 69.05%
P-glycoprotein substrate - 0.8717 87.17%
CYP3A4 substrate + 0.6033 60.33%
CYP2C9 substrate - 0.5923 59.23%
CYP2D6 substrate - 0.8097 80.97%
CYP3A4 inhibition - 0.9203 92.03%
CYP2C9 inhibition - 0.8738 87.38%
CYP2C19 inhibition - 0.7676 76.76%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.8463 84.63%
CYP2C8 inhibition + 0.6130 61.30%
CYP inhibitory promiscuity - 0.6234 62.34%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5896 58.96%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.8916 89.16%
Skin irritation - 0.8388 83.88%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.6237 62.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8760 87.60%
Micronuclear + 0.6359 63.59%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.9068 90.68%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.6640 66.40%
Acute Oral Toxicity (c) III 0.5812 58.12%
Estrogen receptor binding + 0.7970 79.70%
Androgen receptor binding + 0.7449 74.49%
Thyroid receptor binding + 0.5934 59.34%
Glucocorticoid receptor binding + 0.5779 57.79%
Aromatase binding + 0.6233 62.33%
PPAR gamma + 0.7541 75.41%
Honey bee toxicity - 0.8396 83.96%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7990 79.90%

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 99.57% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 97.32% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.35% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.89% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.72% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.42% 95.89%
CHEMBL4208 P20618 Proteasome component C5 87.28% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.73% 96.21%
CHEMBL3401 O75469 Pregnane X receptor 86.55% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.96% 99.15%
CHEMBL2581 P07339 Cathepsin D 84.83% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.77% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.45% 93.10%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.42% 91.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.89% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.71% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.48% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.85% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.06% 95.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.53% 85.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.09% 86.92%

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.
Carex distachya

Cross-Links

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PubChem 163092286
LOTUS LTS0061622
wikiData Q105026989