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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-oxochromen-7-yl)oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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 bd5ff142-0f75-4de8-baa9-932b35ab4115
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-oxochromen-7-yl)oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H32O14/c1-14-23(34)25(36)27(38)29(40-14)39-13-20-24(35)26(37)28(44-22(33)10-4-15-2-7-17(31)8-3-15)30(43-20)41-18-9-5-16-6-11-21(32)42-19(16)12-18/h2-12,14,20,23-31,34-38H,13H2,1H3/b10-4+/t14-,20+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
InChI Key JZPMVSLLRPWGGT-LZIKXVFHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H32O14
Molecular Weight 616.60 g/mol
Exact Mass 616.17920569 g/mol
Topological Polar Surface Area (TPSA) 211.00 Ų
XlogP 0.40
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-oxochromen-7-yl)oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5377 53.77%
Caco-2 - 0.8935 89.35%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6633 66.33%
OATP2B1 inhibitior - 0.8410 84.10%
OATP1B1 inhibitior + 0.7795 77.95%
OATP1B3 inhibitior + 0.9722 97.22%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8501 85.01%
P-glycoprotein inhibitior - 0.5095 50.95%
P-glycoprotein substrate - 0.5153 51.53%
CYP3A4 substrate + 0.6448 64.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition - 0.9245 92.45%
CYP2C9 inhibition - 0.9013 90.13%
CYP2C19 inhibition - 0.9039 90.39%
CYP2D6 inhibition - 0.9381 93.81%
CYP1A2 inhibition - 0.9284 92.84%
CYP2C8 inhibition + 0.7140 71.40%
CYP inhibitory promiscuity - 0.8122 81.22%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5756 57.56%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.8125 81.25%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3660 36.60%
Micronuclear + 0.6592 65.92%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8845 88.45%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.9561 95.61%
Acute Oral Toxicity (c) III 0.6310 63.10%
Estrogen receptor binding + 0.7947 79.47%
Androgen receptor binding + 0.5609 56.09%
Thyroid receptor binding + 0.5808 58.08%
Glucocorticoid receptor binding + 0.6655 66.55%
Aromatase binding - 0.5263 52.63%
PPAR gamma + 0.7370 73.70%
Honey bee toxicity - 0.7550 75.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9490 94.90%

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 99.55% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.70% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.12% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.12% 89.00%
CHEMBL2581 P07339 Cathepsin D 93.49% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.44% 99.17%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.18% 83.57%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.86% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.51% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.58% 94.73%
CHEMBL4208 P20618 Proteasome component C5 90.38% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.96% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.85% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 88.70% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.23% 97.36%
CHEMBL2039 P27338 Monoamine oxidase B 86.84% 92.51%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.16% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.77% 94.00%
CHEMBL3194 P02766 Transthyretin 83.59% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.43% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.52% 96.95%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.49% 85.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.42% 86.92%

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.
Haplophyllum dauricum

Cross-Links

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PubChem 21630041
LOTUS LTS0097395
wikiData Q105137497