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Nyssoside

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 d0694714-7a49-4a3a-8c38-c965f128587a
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 12-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
SMILES (Canonical) COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) COC1=C(C=C2C3=C1OC(=O)C4=CC5=C(C(=C43)OC2=O)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI InChI=1S/C22H18O13/c1-29-16-9(32-22-15(26)14(25)13(24)10(4-23)33-22)3-7-11-12-6(20(27)34-18(11)16)2-8-17(31-5-30-8)19(12)35-21(7)28/h2-3,10,13-15,22-26H,4-5H2,1H3/t10-,13-,14+,15-,22-/m1/s1
InChI Key MSBCRZZTWJVLJV-CGWYSGAGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H18O13
Molecular Weight 490.40 g/mol
Exact Mass 490.07474062 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.59
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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182138-70-1
12-methoxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11(19),12,14-hexaene-9,16-dione
CHEMBL517610
AKOS032961980
LS-39362
2-(beta-D-Glucopyranosyloxy)-3-methoxy-7,8-methylenedioxy-4,9-dioxapyrene-5,10-dione

2D Structure

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2D Structure of Nyssoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5430 54.30%
Caco-2 - 0.8189 81.89%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.5379 53.79%
OATP2B1 inhibitior - 0.8452 84.52%
OATP1B1 inhibitior + 0.9015 90.15%
OATP1B3 inhibitior + 0.9769 97.69%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6027 60.27%
P-glycoprotein inhibitior - 0.5457 54.57%
P-glycoprotein substrate - 0.7442 74.42%
CYP3A4 substrate + 0.5859 58.59%
CYP2C9 substrate - 0.8306 83.06%
CYP2D6 substrate - 0.8491 84.91%
CYP3A4 inhibition - 0.6822 68.22%
CYP2C9 inhibition - 0.8097 80.97%
CYP2C19 inhibition - 0.7116 71.16%
CYP2D6 inhibition - 0.8847 88.47%
CYP1A2 inhibition - 0.9005 90.05%
CYP2C8 inhibition - 0.6678 66.78%
CYP inhibitory promiscuity - 0.6419 64.19%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5560 55.60%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9400 94.00%
Skin irritation - 0.8267 82.67%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis + 0.5909 59.09%
Human Ether-a-go-go-Related Gene inhibition + 0.6944 69.44%
Micronuclear + 0.6433 64.33%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8552 85.52%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9207 92.07%
Acute Oral Toxicity (c) III 0.7212 72.12%
Estrogen receptor binding + 0.7394 73.94%
Androgen receptor binding + 0.5591 55.91%
Thyroid receptor binding - 0.5792 57.92%
Glucocorticoid receptor binding + 0.7468 74.68%
Aromatase binding - 0.5589 55.89%
PPAR gamma + 0.6297 62.97%
Honey bee toxicity - 0.7697 76.97%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6349 63.49%
Fish aquatic toxicity + 0.7495 74.95%

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 99.61% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.40% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.30% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.66% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.39% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.20% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.35% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.02% 89.34%
CHEMBL2581 P07339 Cathepsin D 90.08% 98.95%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.84% 94.80%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.55% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.11% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.36% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.47% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.36% 96.61%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 85.24% 83.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.15% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.87% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.71% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.50% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 83.31% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.33% 85.14%

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.
Camptotheca acuminata
Crypteronia paniculata
Nyssa sylvatica
Phyllagathis rotundifolia

Cross-Links

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PubChem 10413264
NPASS NPC38438
ChEMBL CHEMBL517610
LOTUS LTS0004944
wikiData Q105171059