PlantaeDB Logo
Login Sign-up

7-[4-[(2S,3S,4S,5S,6R)-3-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-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

Top
Internal ID ece02c28-7475-42f0-abc9-467bb559c17c
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[4-[(2S,3S,4S,5S,6R)-3-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H40O19/c1-15(41)16-4-6-19(21(8-16)48-2)53-36-32(46)30(44)26(12-40)57-38(36)54-20-7-5-17(9-22(20)55-37-33(47)31(45)29(43)25(11-39)56-37)18-13-50-23-10-24-34(52-14-51-24)35(49-3)27(23)28(18)42/h4-10,13,25-26,29-33,36-40,43-47H,11-12,14H2,1-3H3/t25-,26-,29-,30-,31+,32+,33-,36+,37-,38-/m1/s1
InChI Key IPDCHTGYPFGNIA-WWGXNAIZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H40O19
Molecular Weight 800.70 g/mol
Exact Mass 800.21637904 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.15
H-Bond Acceptor 19
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7-[4-[(2S,3S,4S,5S,6R)-3-(4-acetyl-2-methoxyphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4815 48.15%
Caco-2 - 0.8713 87.13%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5769 57.69%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.9038 90.38%
OATP1B3 inhibitior + 0.9631 96.31%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9119 91.19%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.5558 55.58%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8470 84.70%
CYP3A4 inhibition - 0.7158 71.58%
CYP2C9 inhibition - 0.7986 79.86%
CYP2C19 inhibition - 0.7981 79.81%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.9341 93.41%
CYP2C8 inhibition + 0.7960 79.60%
CYP inhibitory promiscuity - 0.5652 56.52%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5967 59.67%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9107 91.07%
Skin irritation - 0.8386 83.86%
Skin corrosion - 0.9481 94.81%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8638 86.38%
Micronuclear + 0.6933 69.33%
Hepatotoxicity - 0.5919 59.19%
skin sensitisation - 0.8840 88.40%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8426 84.26%
Acute Oral Toxicity (c) III 0.7323 73.23%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.6702 67.02%
Thyroid receptor binding + 0.5498 54.98%
Glucocorticoid receptor binding + 0.7291 72.91%
Aromatase binding + 0.5900 59.00%
PPAR gamma + 0.7265 72.65%
Honey bee toxicity - 0.7038 70.38%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6949 69.49%
Fish aquatic toxicity + 0.8301 83.01%

Targets

Top

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.33% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.61% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.95% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.88% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 94.46% 83.82%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.11% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.95% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.93% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.16% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.13% 99.17%
CHEMBL4208 P20618 Proteasome component C5 88.03% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.51% 96.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.90% 95.78%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.62% 95.83%
CHEMBL340 P08684 Cytochrome P450 3A4 86.42% 91.19%
CHEMBL4302 P08183 P-glycoprotein 1 84.80% 92.98%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.52% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.30% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.31% 94.33%
CHEMBL5747 Q92793 CREB-binding protein 83.27% 95.12%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.10% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.29% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.68% 97.14%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.47% 92.38%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 163085577
LOTUS LTS0015992
wikiData Q105117168