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(2S)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-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 f262b409-5b98-4364-9506-0a16fa4b08a4
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
IUPAC Name (2S)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H30O10/c1-16-10-24(20-5-2-17(36)12-27(20)40)32(34(43)22-7-4-18(37)13-28(22)41)25(11-16)33-26(39)9-8-23(35(33)44)31-15-29(42)21-6-3-19(38)14-30(21)45-31/h2-9,11-14,24-25,31-32,36-41,44H,10,15H2,1H3/t24-,25-,31+,32-/m1/s1
InChI Key AEJHNOKKBPMESA-VGTXAZHUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H30O10
Molecular Weight 610.60 g/mol
Exact Mass 610.18389715 g/mol
Topological Polar Surface Area (TPSA) 185.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.05
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-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 + 0.9646 96.46%
Caco-2 - 0.8887 88.87%
Blood Brain Barrier - 0.7129 71.29%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7191 71.91%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8686 86.86%
OATP1B3 inhibitior + 0.9726 97.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9419 94.19%
P-glycoprotein inhibitior + 0.7771 77.71%
P-glycoprotein substrate + 0.6367 63.67%
CYP3A4 substrate + 0.6696 66.96%
CYP2C9 substrate + 0.5973 59.73%
CYP2D6 substrate - 0.7963 79.63%
CYP3A4 inhibition + 0.6360 63.60%
CYP2C9 inhibition + 0.9107 91.07%
CYP2C19 inhibition + 0.7795 77.95%
CYP2D6 inhibition - 0.7910 79.10%
CYP1A2 inhibition + 0.7931 79.31%
CYP2C8 inhibition + 0.7019 70.19%
CYP inhibitory promiscuity + 0.8389 83.89%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5183 51.83%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.8824 88.24%
Skin irritation - 0.6587 65.87%
Skin corrosion - 0.9091 90.91%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8660 86.60%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7970 79.70%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7103 71.03%
Acute Oral Toxicity (c) I 0.5021 50.21%
Estrogen receptor binding + 0.8015 80.15%
Androgen receptor binding + 0.7865 78.65%
Thyroid receptor binding - 0.4880 48.80%
Glucocorticoid receptor binding + 0.7051 70.51%
Aromatase binding - 0.6684 66.84%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.8237 82.37%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9861 98.61%

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 98.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.05% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.34% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.88% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.38% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.01% 99.15%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.76% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.60% 86.33%
CHEMBL217 P14416 Dopamine D2 receptor 87.98% 95.62%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.87% 94.42%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.40% 85.11%
CHEMBL2535 P11166 Glucose transporter 84.78% 98.75%
CHEMBL236 P41143 Delta opioid receptor 84.61% 99.35%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.56% 85.00%
CHEMBL4208 P20618 Proteasome component C5 84.16% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.92% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.04% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.68% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.96% 97.36%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.52% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.92% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.89% 93.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.55% 90.24%

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.
Morus macroura

Cross-Links

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PubChem 163040715
LOTUS LTS0103346
wikiData Q104910096