Pelargonidin 3-sophoroside 5-glucoside

Details

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Internal ID 46dccd4c-4a66-435e-a9ee-352800b69507
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name 2-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)48-16-6-13(38)5-15-14(16)7-17(29(47-15)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1
InChI Key XPMFXZDODDEKIK-UHFFFAOYSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H41O20+
Molecular Weight 757.70 g/mol
Exact Mass 757.21911869 g/mol
Topological Polar Surface Area (TPSA) 319.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -4.03
H-Bond Acceptor 19
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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CHEBI:176307
Pelargonidin-3-sophoroside-5-glucoside
2-[4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2D Structure

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2D Structure of Pelargonidin 3-sophoroside 5-glucoside

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8494 84.94%
Caco-2 - 0.9121 91.21%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Nucleus 0.4431 44.31%
OATP2B1 inhibitior - 0.7101 71.01%
OATP1B1 inhibitior + 0.9065 90.65%
OATP1B3 inhibitior + 0.9511 95.11%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6175 61.75%
P-glycoprotein inhibitior - 0.4706 47.06%
P-glycoprotein substrate - 0.7880 78.80%
CYP3A4 substrate + 0.6133 61.33%
CYP2C9 substrate - 0.8053 80.53%
CYP2D6 substrate - 0.8220 82.20%
CYP3A4 inhibition - 0.9662 96.62%
CYP2C9 inhibition - 0.9043 90.43%
CYP2C19 inhibition - 0.8149 81.49%
CYP2D6 inhibition - 0.9110 91.10%
CYP1A2 inhibition - 0.8934 89.34%
CYP2C8 inhibition + 0.8282 82.82%
CYP inhibitory promiscuity - 0.7658 76.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6229 62.29%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.8185 81.85%
Skin corrosion - 0.9635 96.35%
Ames mutagenesis - 0.5737 57.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7263 72.63%
Micronuclear + 0.6259 62.59%
Hepatotoxicity - 0.8571 85.71%
skin sensitisation - 0.9093 90.93%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.7893 78.93%
Acute Oral Toxicity (c) IV 0.4162 41.62%
Estrogen receptor binding + 0.7832 78.32%
Androgen receptor binding + 0.6624 66.24%
Thyroid receptor binding + 0.5291 52.91%
Glucocorticoid receptor binding - 0.6459 64.59%
Aromatase binding + 0.6165 61.65%
PPAR gamma + 0.7313 73.13%
Honey bee toxicity - 0.7044 70.44%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7348 73.48%

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 98.67% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.61% 91.49%
CHEMBL242 Q92731 Estrogen receptor beta 92.17% 98.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.67% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.64% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.05% 95.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.84% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.06% 86.33%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.60% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.22% 99.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.45% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.62% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.90% 95.89%
CHEMBL3891 P07384 Calpain 1 82.12% 93.04%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.91% 91.71%
CHEMBL3401 O75469 Pregnane X receptor 81.68% 94.73%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.27% 96.69%
CHEMBL226 P30542 Adenosine A1 receptor 80.54% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.25% 95.89%

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.
Ipomoea nil

Cross-Links

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PubChem 74976872
LOTUS LTS0230847
wikiData Q104398642