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(2S)-6-[[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-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 b996266d-e839-42c7-bccf-166d7ea373a9
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name (2S)-6-[[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H56O10/c1-26(2)9-11-32(28(5)6)21-38-46(56)36(48(58)44-40(54)24-42(60-50(38)44)30-13-17-34(52)18-14-30)23-37-47(57)39(22-33(29(7)8)12-10-27(3)4)51-45(49(37)59)41(55)25-43(61-51)31-15-19-35(53)20-16-31/h13-20,32-33,42-43,52-53,56-59H,1,3,5,7,9-12,21-25H2,2,4,6,8H3/t32-,33-,42+,43+/m1/s1
InChI Key DVKDJWJEXSSNEK-VCXPCEBRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H56O10
Molecular Weight 829.00 g/mol
Exact Mass 828.38734798 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 12.90
Atomic LogP (AlogP) 11.11
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-6-[[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-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 + 0.9490 94.90%
Caco-2 - 0.8530 85.30%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7676 76.76%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.7089 70.89%
OATP1B3 inhibitior + 0.8535 85.35%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7657 76.57%
P-glycoprotein inhibitior + 0.7575 75.75%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6310 63.10%
CYP2C9 substrate + 0.5973 59.73%
CYP2D6 substrate - 0.7963 79.63%
CYP3A4 inhibition + 0.5402 54.02%
CYP2C9 inhibition - 0.6858 68.58%
CYP2C19 inhibition - 0.6978 69.78%
CYP2D6 inhibition - 0.8975 89.75%
CYP1A2 inhibition + 0.5865 58.65%
CYP2C8 inhibition + 0.5127 51.27%
CYP inhibitory promiscuity - 0.5664 56.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7369 73.69%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.8977 89.77%
Skin irritation - 0.7327 73.27%
Skin corrosion - 0.9246 92.46%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7009 70.09%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5185 51.85%
skin sensitisation - 0.8259 82.59%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5113 51.13%
Acute Oral Toxicity (c) II 0.3164 31.64%
Estrogen receptor binding + 0.7768 77.68%
Androgen receptor binding + 0.7699 76.99%
Thyroid receptor binding + 0.5399 53.99%
Glucocorticoid receptor binding + 0.6457 64.57%
Aromatase binding + 0.6598 65.98%
PPAR gamma + 0.6949 69.49%
Honey bee toxicity - 0.7194 71.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.45% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.60% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 93.55% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.91% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.23% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.42% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 86.71% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.42% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.99% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.26% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.23% 85.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.15% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.06% 90.71%
CHEMBL301 P24941 Cyclin-dependent kinase 2 81.55% 91.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.77% 93.10%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 11803593
LOTUS LTS0126449
wikiData Q104990184