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(2S)-7-hydroxy-8-[[(2R,6S)-6-[[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]methyl]-3,3,5,5-tetramethyl-1,4-dioxan-2-yl]methyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

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 f7a3cf51-d07a-4434-b463-6fbb5dded4dd
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name (2S)-7-hydroxy-8-[[(2R,6S)-6-[[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]methyl]-3,3,5,5-tetramethyl-1,4-dioxan-2-yl]methyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES (Canonical) CC1(C(OC(C(O1)(C)C)CC2=C(C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)O)O)CC5=C(C=CC6=C5OC(CC6=O)C7=CC=C(C=C7)O)O)C
SMILES (Isomeric) CC1([C@H](O[C@H](C(O1)(C)C)CC2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=C(C=C4)O)O)CC5=C(C=CC6=C5O[C@@H](CC6=O)C7=CC=C(C=C7)O)O)C
InChI InChI=1S/C40H40O10/c1-39(2)35(17-27-29(43)15-13-25-31(45)19-33(47-37(25)27)21-5-9-23(41)10-6-21)49-36(40(3,4)50-39)18-28-30(44)16-14-26-32(46)20-34(48-38(26)28)22-7-11-24(42)12-8-22/h5-16,33-36,41-44H,17-20H2,1-4H3/t33-,34-,35-,36+/m0/s1
InChI Key IFLNZIROEAZMOJ-SKXFTCKDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H40O10
Molecular Weight 680.70 g/mol
Exact Mass 680.26214747 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 7.05
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-7-hydroxy-8-[[(2R,6S)-6-[[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]methyl]-3,3,5,5-tetramethyl-1,4-dioxan-2-yl]methyl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9813 98.13%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8548 85.48%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.7901 79.01%
OATP1B3 inhibitior + 0.8739 87.39%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9737 97.37%
P-glycoprotein inhibitior + 0.8072 80.72%
P-glycoprotein substrate - 0.7173 71.73%
CYP3A4 substrate + 0.6197 61.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7144 71.44%
CYP3A4 inhibition - 0.9428 94.28%
CYP2C9 inhibition - 0.6584 65.84%
CYP2C19 inhibition - 0.7577 75.77%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.8381 83.81%
CYP2C8 inhibition + 0.5262 52.62%
CYP inhibitory promiscuity - 0.8600 86.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7066 70.66%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7945 79.45%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7475 74.75%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8625 86.25%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6963 69.63%
Acute Oral Toxicity (c) III 0.6295 62.95%
Estrogen receptor binding + 0.8526 85.26%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding + 0.6385 63.85%
Glucocorticoid receptor binding + 0.8475 84.75%
Aromatase binding + 0.6420 64.20%
PPAR gamma + 0.7638 76.38%
Honey bee toxicity - 0.8530 85.30%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9785 97.85%

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 99.07% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.48% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.33% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 93.75% 98.35%
CHEMBL4040 P28482 MAP kinase ERK2 91.91% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.35% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.68% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.56% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.05% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.71% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.12% 86.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.47% 85.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.82% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.85% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.74% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.52% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 80.20% 94.73%

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.
Erythrina sigmoidea

Cross-Links

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PubChem 163192973
LOTUS LTS0269388
wikiData Q105112240