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3-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-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 85a5c426-2ca9-4ba6-8319-8c8d951ff0a1
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 3-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H32O15/c1-37-16-7-15-18(21(32)24(16)38-2)19(30)14(8-39-15)12-3-5-13(6-4-12)42-26-23(34)22(33)20(31)17(43-26)9-40-27-25(35)28(36,10-29)11-41-27/h3-8,17,20,22-23,25-27,29,31-36H,9-11H2,1-2H3/t17-,20+,22+,23-,25-,26-,27-,28+/m1/s1
InChI Key PMQDVDNUZOVYCU-PCIWTKMKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H32O15
Molecular Weight 608.50 g/mol
Exact Mass 608.17412031 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -1.17
H-Bond Acceptor 15
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[4-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-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 + 0.6887 68.87%
Caco-2 - 0.8800 88.00%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6723 67.23%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.9019 90.19%
OATP1B3 inhibitior + 0.9577 95.77%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6530 65.30%
P-glycoprotein inhibitior + 0.5904 59.04%
P-glycoprotein substrate + 0.5140 51.40%
CYP3A4 substrate + 0.6933 69.33%
CYP2C9 substrate - 0.8407 84.07%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.8528 85.28%
CYP2C9 inhibition - 0.9101 91.01%
CYP2C19 inhibition - 0.8532 85.32%
CYP2D6 inhibition - 0.9176 91.76%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition + 0.7401 74.01%
CYP inhibitory promiscuity - 0.8191 81.91%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6033 60.33%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.8219 82.19%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3994 39.94%
Micronuclear + 0.5874 58.74%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8758 87.58%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8237 82.37%
Acute Oral Toxicity (c) III 0.6058 60.58%
Estrogen receptor binding + 0.8266 82.66%
Androgen receptor binding + 0.6477 64.77%
Thyroid receptor binding + 0.5198 51.98%
Glucocorticoid receptor binding + 0.5505 55.05%
Aromatase binding + 0.5756 57.56%
PPAR gamma + 0.7406 74.06%
Honey bee toxicity - 0.7404 74.04%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8108 81.08%

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 99.57% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 98.35% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 98.20% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.85% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.47% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.93% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.50% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.08% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 89.48% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.52% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.36% 95.83%
CHEMBL1937 Q92769 Histone deacetylase 2 87.67% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.56% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.30% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.15% 96.00%
CHEMBL5747 Q92793 CREB-binding protein 86.34% 95.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.25% 99.17%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.28% 86.92%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.17% 95.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.58% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.87% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.61% 97.14%
CHEMBL4208 P20618 Proteasome component C5 82.22% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.15% 94.33%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.57% 96.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.53% 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.
Dalbergia nigra
Dalbergia sissoo

Cross-Links

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PubChem 162956771
LOTUS LTS0072969
wikiData Q105211655