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19-Ethenyl-7,18-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-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 5568484b-fb66-4efc-b8cb-5129cc0850b8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 19-ethenyl-7,18-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H40N2O14/c1-2-13-15-8-19-22-14(16-7-12(3-4-18(16)33-22)45-31-27(41)25(39)23(37)20(9-35)46-31)5-6-34(19)29(43)17(15)11-44-30(13)48-32-28(42)26(40)24(38)21(10-36)47-32/h2-4,7,11,13,15,19-21,23-28,30-33,35-42H,1,5-6,8-10H2
InChI Key GSQQNRFSMXHOOX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40N2O14
Molecular Weight 676.70 g/mol
Exact Mass 676.24795395 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.35
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19-Ethenyl-7,18-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15-pentaen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8317 83.17%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.6207 62.07%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.9274 92.74%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8033 80.33%
P-glycoprotein inhibitior + 0.6451 64.51%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6971 69.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8444 84.44%
CYP3A4 inhibition - 0.7764 77.64%
CYP2C9 inhibition - 0.8181 81.81%
CYP2C19 inhibition - 0.8541 85.41%
CYP2D6 inhibition - 0.8323 83.23%
CYP1A2 inhibition - 0.6171 61.71%
CYP2C8 inhibition + 0.6002 60.02%
CYP inhibitory promiscuity - 0.6100 61.00%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5676 56.76%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9235 92.35%
Skin irritation - 0.7577 75.77%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8224 82.24%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6704 67.04%
skin sensitisation - 0.8601 86.01%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8039 80.39%
Acute Oral Toxicity (c) III 0.5983 59.83%
Estrogen receptor binding + 0.8132 81.32%
Androgen receptor binding + 0.6845 68.45%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4797 47.97%
Aromatase binding + 0.5279 52.79%
PPAR gamma + 0.6445 64.45%
Honey bee toxicity - 0.7290 72.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9121 91.21%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.46% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.15% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.61% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.47% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.76% 95.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.01% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.31% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.58% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.26% 92.94%
CHEMBL220 P22303 Acetylcholinesterase 88.81% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.02% 90.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.56% 98.59%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.94% 91.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.87% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.72% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.66% 94.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.53% 96.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.86% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.85% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.77% 100.00%

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.
Adina eurhyncha

Cross-Links

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PubChem 163086543
LOTUS LTS0217691
wikiData Q105017603