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(2,4-dihydroxyphenyl)-[(2R,4R,5S)-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[[4-hydroxy-2-[(2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]phenyl]methyl]oxolan-3-yl]methanone

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 1b063532-397b-4b14-9120-99e229183f8a
Taxonomy Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans
IUPAC Name (2,4-dihydroxyphenyl)-[(2R,4R,5S)-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[[4-hydroxy-2-[(2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]phenyl]methyl]oxolan-3-yl]methanone
SMILES (Canonical) C1C(C(OC2=C1C(=C(C(=C2)O)C3=C(C=CC(=C3)O)CC4C(C(OC4C5=C(C=C(C=C5)O)O)C6=CC=C(C=C6)O)C(=O)C7=C(C=C(C=C7)O)O)O)C8=CC=C(C=C8)O)O
SMILES (Isomeric) C1[C@H]([C@@H](OC2=C1C(=C(C(=C2)O)C3=C(C=CC(=C3)O)C[C@H]4[C@H](O[C@H](C4C(=O)C5=C(C=C(C=C5)O)O)C6=CC=C(C=C6)O)C7=C(C=C(C=C7)O)O)O)C8=CC=C(C=C8)O)O
InChI InChI=1S/C45H38O13/c46-24-6-1-21(2-7-24)43-37(54)19-32-38(57-43)20-36(53)39(42(32)56)31-16-26(48)10-5-23(31)15-33-40(41(55)29-13-11-27(49)17-34(29)51)44(22-3-8-25(47)9-4-22)58-45(33)30-14-12-28(50)18-35(30)52/h1-14,16-18,20,33,37,40,43-54,56H,15,19H2/t33-,37-,40?,43+,44+,45-/m1/s1
InChI Key ANEXUNUGCGOBHR-IJBAYSISSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H38O13
Molecular Weight 786.80 g/mol
Exact Mass 786.23124126 g/mol
Topological Polar Surface Area (TPSA) 238.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.91
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2,4-dihydroxyphenyl)-[(2R,4R,5S)-5-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[[4-hydroxy-2-[(2S,3R)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]phenyl]methyl]oxolan-3-yl]methanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9631 96.31%
Caco-2 - 0.8990 89.90%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.6762 67.62%
OATP2B1 inhibitior - 0.7072 70.72%
OATP1B1 inhibitior + 0.7363 73.63%
OATP1B3 inhibitior - 0.4381 43.81%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8042 80.42%
P-glycoprotein inhibitior + 0.7522 75.22%
P-glycoprotein substrate + 0.6324 63.24%
CYP3A4 substrate + 0.6916 69.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7550 75.50%
CYP3A4 inhibition - 0.5335 53.35%
CYP2C9 inhibition - 0.6128 61.28%
CYP2C19 inhibition - 0.7063 70.63%
CYP2D6 inhibition - 0.8713 87.13%
CYP1A2 inhibition - 0.7523 75.23%
CYP2C8 inhibition + 0.7130 71.30%
CYP inhibitory promiscuity - 0.5295 52.95%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5316 53.16%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8785 87.85%
Skin irritation - 0.6380 63.80%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8025 80.25%
Micronuclear + 0.8618 86.18%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7792 77.92%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6965 69.65%
Acute Oral Toxicity (c) II 0.3529 35.29%
Estrogen receptor binding + 0.7786 77.86%
Androgen receptor binding + 0.7784 77.84%
Thyroid receptor binding + 0.5669 56.69%
Glucocorticoid receptor binding - 0.4781 47.81%
Aromatase binding - 0.5694 56.94%
PPAR gamma + 0.7283 72.83%
Honey bee toxicity - 0.7961 79.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7785 77.85%

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 99.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.86% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.05% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.44% 94.73%
CHEMBL226 P30542 Adenosine A1 receptor 92.22% 95.93%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.06% 95.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.24% 93.99%
CHEMBL2535 P11166 Glucose transporter 89.91% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.87% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.92% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.73% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.46% 96.95%
CHEMBL4208 P20618 Proteasome component C5 86.04% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.60% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.80% 96.37%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.94% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.66% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.48% 90.71%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 82.05% 95.71%

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.
Ochna calodendron

Cross-Links

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PubChem 5315621
LOTUS LTS0181522
wikiData Q105096416