PlantaeDB Logo
Login Sign-up

9-methoxy-7-[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[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 690073ed-90fb-40f6-b479-398232cb1ac2
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 9-methoxy-7-[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H24O12/c1-30-13-5-10(3-4-12(13)35-24-21(29)20(28)19(27)16(7-25)36-24)11-8-32-14-6-15-22(34-9-33-15)23(31-2)17(14)18(11)26/h3-6,8,16,19-21,24-25,27-29H,7,9H2,1-2H3/t16-,19-,20+,21+,24-/m1/s1
InChI Key KLWNTVOUNRWTLN-NTLUWEIDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C24H24O12
Molecular Weight 504.40 g/mol
Exact Mass 504.12677620 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.38
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 9-methoxy-7-[3-methoxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[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 + 0.5958 59.58%
Caco-2 - 0.8091 80.91%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6367 63.67%
OATP2B1 inhibitior - 0.8539 85.39%
OATP1B1 inhibitior + 0.9314 93.14%
OATP1B3 inhibitior + 0.9648 96.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7731 77.31%
P-glycoprotein inhibitior + 0.6574 65.74%
P-glycoprotein substrate - 0.7224 72.24%
CYP3A4 substrate + 0.6408 64.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8291 82.91%
CYP3A4 inhibition - 0.5237 52.37%
CYP2C9 inhibition - 0.8011 80.11%
CYP2C19 inhibition - 0.7261 72.61%
CYP2D6 inhibition - 0.8817 88.17%
CYP1A2 inhibition - 0.9203 92.03%
CYP2C8 inhibition + 0.6181 61.81%
CYP inhibitory promiscuity + 0.6363 63.63%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6053 60.53%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.8240 82.40%
Skin corrosion - 0.9490 94.90%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4126 41.26%
Micronuclear + 0.7133 71.33%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8827 88.27%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7984 79.84%
Acute Oral Toxicity (c) III 0.7719 77.19%
Estrogen receptor binding + 0.8257 82.57%
Androgen receptor binding + 0.5844 58.44%
Thyroid receptor binding + 0.5198 51.98%
Glucocorticoid receptor binding + 0.7210 72.10%
Aromatase binding + 0.5555 55.55%
PPAR gamma + 0.7562 75.62%
Honey bee toxicity - 0.7083 70.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6549 65.49%
Fish aquatic toxicity + 0.7675 76.75%

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
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL4302 P08183 P-glycoprotein 1 96.34% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.12% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.02% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.43% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.95% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.05% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.35% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.08% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.74% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.27% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 88.30% 83.82%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 88.22% 82.67%
CHEMBL5747 Q92793 CREB-binding protein 87.18% 95.12%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.83% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.52% 97.09%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.31% 95.53%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 84.99% 92.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.62% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.40% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.05% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.04% 97.14%
CHEMBL4208 P20618 Proteasome component C5 81.86% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.76% 95.83%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.65% 86.92%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.35% 100.00%

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 162910153
LOTUS LTS0024513
wikiData Q105142850