PlantaeDB Logo
Login Sign-up

7-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)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

Top
Internal ID 9f4e2bae-427b-4cad-b463-b94d4ec0fdbd
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
SMILES (Canonical) COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC)OC
SMILES (Isomeric) COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)OC)OC
InChI InChI=1S/C30H36O16/c1-38-16-7-20(41-4)18(39-2)5-13(16)15-9-42-17-8-21(19(40-3)6-14(17)23(15)32)45-28-26(35)25(34)24(33)22(46-28)10-43-29-27(36)30(37,11-31)12-44-29/h5-9,22,24-29,31,33-37H,10-12H2,1-4H3
InChI Key OBZQFWQGMXWKEI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H36O16
Molecular Weight 652.60 g/mol
Exact Mass 652.20033506 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 16
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 7-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6915 69.15%
Caco-2 - 0.8706 87.06%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6475 64.75%
OATP2B1 inhibitior - 0.5794 57.94%
OATP1B1 inhibitior + 0.8862 88.62%
OATP1B3 inhibitior + 0.9526 95.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7743 77.43%
P-glycoprotein inhibitior + 0.6599 65.99%
P-glycoprotein substrate + 0.5543 55.43%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8359 83.59%
CYP3A4 inhibition - 0.9044 90.44%
CYP2C9 inhibition - 0.9144 91.44%
CYP2C19 inhibition - 0.8785 87.85%
CYP2D6 inhibition - 0.9339 93.39%
CYP1A2 inhibition - 0.9024 90.24%
CYP2C8 inhibition + 0.5286 52.86%
CYP inhibitory promiscuity - 0.8210 82.10%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5959 59.59%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9214 92.14%
Skin irritation - 0.8221 82.21%
Skin corrosion - 0.9522 95.22%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7065 70.65%
Micronuclear + 0.5774 57.74%
Hepatotoxicity - 0.5923 59.23%
skin sensitisation - 0.8844 88.44%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7530 75.30%
Acute Oral Toxicity (c) III 0.5545 55.45%
Estrogen receptor binding + 0.8446 84.46%
Androgen receptor binding + 0.6232 62.32%
Thyroid receptor binding + 0.5599 55.99%
Glucocorticoid receptor binding + 0.6854 68.54%
Aromatase binding + 0.6137 61.37%
PPAR gamma + 0.7432 74.32%
Honey bee toxicity - 0.7750 77.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8150 81.50%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.49% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.31% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.44% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.77% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 94.56% 92.98%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.69% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.66% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.11% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.82% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.24% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.72% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.60% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.18% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.09% 96.00%
CHEMBL2535 P11166 Glucose transporter 85.28% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.26% 97.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.18% 95.83%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.20% 89.62%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.70% 92.38%
CHEMBL226 P30542 Adenosine A1 receptor 83.19% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.25% 92.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.79% 99.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.42% 96.77%

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.
Dalbergia lanceolaria subsp. paniculata

Cross-Links

Top
PubChem 163044110
LOTUS LTS0067683
wikiData Q105189234