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(2S)-5-hydroxy-7-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-2-phenyl-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 91417b4b-9715-4920-9457-8c895ba954b0
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
IUPAC Name (2S)-5-hydroxy-7-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-2-phenyl-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H24O7/c29-20-14-19(15-24-26(20)21(30)16-23(34-24)17-8-3-1-4-9-17)33-28(18-10-5-2-6-11-18)27(32)22-12-7-13-25(31)35-22/h1-11,13-15,22-23,27-29,32H,12,16H2/t22-,23-,27-,28-/m0/s1
InChI Key CMELSWMFJBHJTP-GOUQPXDXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H24O7
Molecular Weight 472.50 g/mol
Exact Mass 472.15220310 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-5-hydroxy-7-[(1S,2S)-2-hydroxy-2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylethoxy]-2-phenyl-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 + 0.9242 92.42%
Caco-2 - 0.8666 86.66%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7557 75.57%
OATP2B1 inhibitior - 0.8467 84.67%
OATP1B1 inhibitior + 0.9146 91.46%
OATP1B3 inhibitior + 0.9582 95.82%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8913 89.13%
P-glycoprotein inhibitior + 0.8180 81.80%
P-glycoprotein substrate - 0.7012 70.12%
CYP3A4 substrate + 0.6453 64.53%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8425 84.25%
CYP3A4 inhibition - 0.8767 87.67%
CYP2C9 inhibition + 0.7825 78.25%
CYP2C19 inhibition - 0.5160 51.60%
CYP2D6 inhibition - 0.8732 87.32%
CYP1A2 inhibition - 0.8320 83.20%
CYP2C8 inhibition + 0.5645 56.45%
CYP inhibitory promiscuity - 0.7682 76.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4831 48.31%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.8464 84.64%
Skin irritation - 0.7117 71.17%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3642 36.42%
Micronuclear + 0.8159 81.59%
Hepatotoxicity - 0.6467 64.67%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.8310 83.10%
Acute Oral Toxicity (c) II 0.3669 36.69%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.6742 67.42%
Thyroid receptor binding + 0.5446 54.46%
Glucocorticoid receptor binding + 0.6526 65.26%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.8248 82.48%
Honey bee toxicity - 0.6574 65.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9562 95.62%

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 98.57% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.10% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.85% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.78% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.78% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.74% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.19% 99.23%
CHEMBL4208 P20618 Proteasome component C5 90.42% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.18% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.73% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.04% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 86.91% 94.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.55% 99.17%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 85.23% 94.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.14% 93.40%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.06% 95.71%
CHEMBL2535 P11166 Glucose transporter 84.80% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.54% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.19% 91.07%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.82% 94.62%
CHEMBL236 P41143 Delta opioid receptor 82.45% 99.35%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.96% 80.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.53% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.43% 95.89%

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.
Goniothalamus leiocarpus

Cross-Links

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PubChem 153274284
LOTUS LTS0126198
wikiData Q104964394