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Guangsangon N

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 d54d9902-0d43-4277-9bce-963fc0f7fb6b
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 3-prenylated flavans > 3-prenylated flavanones
IUPAC Name (2S)-2-[5-[(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/c1-16-8-24(20-5-2-17(36)10-27(20)39)34(35(44)22-7-4-18(37)11-28(22)40)25(9-16)23-13-26(30(42)14-29(23)41)33-15-31(43)21-6-3-19(38)12-32(21)45-33/h2-7,9-14,24-25,33-34,36-42H,8,15H2,1H3/t24-,25+,33+,34-/m1/s1
InChI Key MCJGDQGGKNEZHE-VVSMDZRYSA-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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CHEBI:65985
(2S)-2-{5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl}-7-hydroxy-2,3-dihydro-4H-chromen-4-one
(2S)-2-[5-[(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
(2S)-2-(5-((1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-4H-chromen-4-one
(2S)-2-(5-((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
RefChem:144646
832733-43-4
Q27134485

2D Structure

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2D Structure of Guangsangon N

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 - 0.8872 88.72%
Blood Brain Barrier - 0.7129 71.29%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7191 71.91%
OATP2B1 inhibitior - 0.5713 57.13%
OATP1B1 inhibitior + 0.8732 87.32%
OATP1B3 inhibitior + 0.9726 97.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9275 92.75%
P-glycoprotein inhibitior + 0.7714 77.14%
P-glycoprotein substrate + 0.6045 60.45%
CYP3A4 substrate + 0.6675 66.75%
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 + 0.6429 64.29%
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 - 0.8825 88.25%
Skin irritation - 0.6587 65.87%
Skin corrosion - 0.9091 90.91%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8636 86.36%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7970 79.70%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.4860 48.60%
Acute Oral Toxicity (c) I 0.5021 50.21%
Estrogen receptor binding + 0.8177 81.77%
Androgen receptor binding + 0.7626 76.26%
Thyroid receptor binding + 0.5202 52.02%
Glucocorticoid receptor binding + 0.7308 73.08%
Aromatase binding - 0.6626 66.26%
PPAR gamma + 0.7219 72.19%
Honey bee toxicity - 0.8100 81.00%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5800 58.00%
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
CHEMBL2581 P07339 Cathepsin D 98.20% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.71% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.32% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.66% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.41% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.65% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.91% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.19% 86.33%
CHEMBL2535 P11166 Glucose transporter 87.71% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 87.01% 95.62%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.37% 90.93%
CHEMBL4208 P20618 Proteasome component C5 85.29% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.12% 85.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.28% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.23% 94.80%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.06% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.38% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.61% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.45% 91.07%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.25% 94.42%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.91% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.81% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.49% 99.15%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.00% 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 11215632
NPASS NPC194382