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Calabricoside A

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 6cb9b3c9-24cb-4323-ab69-7cbb46e1ef87
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
IUPAC Name 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H38O20/c1-9-19(38)23(42)25(44)30(47-9)52-29-20(39)15(37)8-46-32(29)51-28-22(41)18-14(36)5-11(48-31-26(45)24(43)21(40)17(7-33)50-31)6-16(18)49-27(28)10-2-3-12(34)13(35)4-10/h2-6,9,15,17,19-21,23-26,29-40,42-45H,7-8H2,1H3/t9-,15-,17+,19-,20-,21+,23+,24-,25+,26+,29+,30-,31+,32-/m0/s1
InChI Key PIVQUVFXPIBUOI-YTWWQYEOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H38O20
Molecular Weight 742.60 g/mol
Exact Mass 742.19564360 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -2.50
Atomic LogP (AlogP) -3.57
H-Bond Acceptor 20
H-Bond Donor 12
Rotatable Bonds 8

Synonyms

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CHEBI:65550
3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside
3-{[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one
quercetin-3-O-[alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside]-7-O-beta-D-glucopyranoside
CHEMBL447515
Q27134004
2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

2D Structure

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2D Structure of Calabricoside A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4670 46.70%
Caco-2 - 0.9120 91.20%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5874 58.74%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.9180 91.80%
OATP1B3 inhibitior + 0.9476 94.76%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6948 69.48%
P-glycoprotein inhibitior - 0.4647 46.47%
P-glycoprotein substrate + 0.5742 57.42%
CYP3A4 substrate + 0.6855 68.55%
CYP2C9 substrate - 0.6847 68.47%
CYP2D6 substrate - 0.8618 86.18%
CYP3A4 inhibition - 0.9515 95.15%
CYP2C9 inhibition - 0.9608 96.08%
CYP2C19 inhibition - 0.9462 94.62%
CYP2D6 inhibition - 0.9513 95.13%
CYP1A2 inhibition - 0.9105 91.05%
CYP2C8 inhibition + 0.7692 76.92%
CYP inhibitory promiscuity - 0.8508 85.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9051 90.51%
Skin irritation - 0.8303 83.03%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.5199 51.99%
Human Ether-a-go-go-Related Gene inhibition + 0.7387 73.87%
Micronuclear + 0.6233 62.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9236 92.36%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.9650 96.50%
Acute Oral Toxicity (c) III 0.6207 62.07%
Estrogen receptor binding + 0.7988 79.88%
Androgen receptor binding + 0.5591 55.91%
Thyroid receptor binding - 0.4885 48.85%
Glucocorticoid receptor binding - 0.5696 56.96%
Aromatase binding + 0.5216 52.16%
PPAR gamma + 0.7394 73.94%
Honey bee toxicity - 0.6798 67.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5750 57.50%
Fish aquatic toxicity + 0.7336 73.36%

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 99.80% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.72% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.82% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.54% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.93% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.67% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.20% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.09% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.31% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.12% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 90.90% 94.73%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.39% 97.36%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.11% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.73% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.54% 95.64%
CHEMBL4208 P20618 Proteasome component C5 86.24% 90.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.83% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.71% 99.17%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 85.48% 95.78%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.93% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.88% 94.45%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.77% 80.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.41% 95.89%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.25% 95.53%

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.
Plocama calabrica

Cross-Links

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PubChem 10876384
LOTUS LTS0077110
wikiData Q27134004