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6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-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 d595db20-6d70-4c2d-af10-7b510e44f7f2
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
IUPAC Name 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H34O15/c1-39-12-5-3-11(4-6-12)14-7-13(32)19-16(41-14)8-15(40-2)20(23(19)35)27-28(25(37)22(34)17(9-30)42-27)44-29-26(38)24(36)21(33)18(10-31)43-29/h3-8,17-18,21-22,24-31,33-38H,9-10H2,1-2H3/t17-,18-,21-,22-,24+,25+,26-,27+,28-,29+/m1/s1
InChI Key NFERLOPAIHIYNM-AMXKIVMDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O15
Molecular Weight 622.60 g/mol
Exact Mass 622.18977037 g/mol
Topological Polar Surface Area (TPSA) 234.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.48
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-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 - 0.5623 56.23%
Caco-2 - 0.8916 89.16%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior - 0.8434 84.34%
OATP1B1 inhibitior + 0.7620 76.20%
OATP1B3 inhibitior + 0.9748 97.48%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6662 66.62%
P-glycoprotein inhibitior - 0.5829 58.29%
P-glycoprotein substrate - 0.5954 59.54%
CYP3A4 substrate + 0.6594 65.94%
CYP2C9 substrate - 0.8389 83.89%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9284 92.84%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.6709 67.09%
CYP inhibitory promiscuity - 0.7113 71.13%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9251 92.51%
Skin irritation - 0.8442 84.42%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.5635 56.35%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9340 93.40%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9266 92.66%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding + 0.8613 86.13%
Androgen receptor binding + 0.7813 78.13%
Thyroid receptor binding + 0.5551 55.51%
Glucocorticoid receptor binding + 0.6567 65.67%
Aromatase binding + 0.6398 63.98%
PPAR gamma + 0.7249 72.49%
Honey bee toxicity - 0.7453 74.53%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7167 71.67%

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 99.62% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.85% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.73% 94.00%
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.61% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.43% 86.92%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.21% 89.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.87% 83.57%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.74% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.57% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.73% 99.15%
CHEMBL220 P22303 Acetylcholinesterase 86.27% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.79% 96.00%
CHEMBL4208 P20618 Proteasome component C5 85.07% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.67% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 84.21% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.12% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.97% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.78% 97.36%

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.
Justicia canbyi

Cross-Links

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PubChem 102056117
LOTUS LTS0272544
wikiData Q105178416