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(2R)-5,7-dimethoxy-2-[2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-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 7a6f08da-5055-41dd-8a23-fb4c46056601
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name (2R)-5,7-dimethoxy-2-[2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C=C3)C4CC(=O)C5=C(O4)C=C(C=C5OC)OC)OC)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)[C@H]4CC(=O)C5=C(O4)C=C(C=C5OC)OC)OC)O)O)O)O)O)O
InChI InChI=1S/C30H38O15/c1-12-23(32)25(34)27(36)29(42-12)41-11-21-24(33)26(35)28(37)30(45-21)43-13-5-6-15(17(7-13)39-3)18-10-16(31)22-19(40-4)8-14(38-2)9-20(22)44-18/h5-9,12,18,21,23-30,32-37H,10-11H2,1-4H3/t12-,18+,21+,23-,24+,25+,26-,27-,28+,29+,30+/m0/s1
InChI Key CPNDUJFPOGZJOE-CKDLQRSCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H38O15
Molecular Weight 638.60 g/mol
Exact Mass 638.22107050 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.55
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-5,7-dimethoxy-2-[2-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-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 - 0.4796 47.96%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6680 66.80%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.9171 91.71%
OATP1B3 inhibitior + 0.9137 91.37%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7498 74.98%
P-glycoprotein inhibitior - 0.4508 45.08%
P-glycoprotein substrate - 0.5914 59.14%
CYP3A4 substrate + 0.6452 64.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.9310 93.10%
CYP2C9 inhibition - 0.9351 93.51%
CYP2C19 inhibition - 0.9301 93.01%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition - 0.9113 91.13%
CYP2C8 inhibition + 0.4899 48.99%
CYP inhibitory promiscuity - 0.6965 69.65%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.8382 83.82%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4262 42.62%
Micronuclear + 0.7192 71.92%
Hepatotoxicity - 0.6958 69.58%
skin sensitisation - 0.9454 94.54%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.7946 79.46%
Acute Oral Toxicity (c) III 0.6850 68.50%
Estrogen receptor binding + 0.7940 79.40%
Androgen receptor binding - 0.7249 72.49%
Thyroid receptor binding + 0.5389 53.89%
Glucocorticoid receptor binding + 0.6179 61.79%
Aromatase binding - 0.5100 51.00%
PPAR gamma + 0.6910 69.10%
Honey bee toxicity - 0.7972 79.72%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5049 50.49%
Fish aquatic toxicity + 0.8533 85.33%

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 98.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.35% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.34% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.16% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.01% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.39% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.34% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.18% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.27% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.15% 85.14%
CHEMBL1907 P15144 Aminopeptidase N 90.62% 93.31%
CHEMBL4208 P20618 Proteasome component C5 90.18% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.63% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.08% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 88.73% 95.93%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 86.99% 94.80%
CHEMBL3401 O75469 Pregnane X receptor 86.48% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.86% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.56% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.31% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.13% 99.23%

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.
Terminalia elliptica

Cross-Links

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PubChem 163103710
LOTUS LTS0089597
wikiData Q104967654