Petunidin 3-rutinoside-5-glucoside

Details

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Internal ID 99ca92b9-2858-465b-811e-9047609e5d8c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-5-O-glycosides
IUPAC Name (2R,4S,5R)-2-[[(3S,6S)-6-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1[C@@H]([C@@H](C([C@@H](O1)OCC2[C@H](C(C([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)O
InChI InChI=1S/C34H42O21/c1-10-21(38)25(42)28(45)32(50-10)49-9-20-24(41)27(44)30(47)34(55-20)53-18-7-13-15(51-31(18)11-3-14(37)22(39)17(4-11)48-2)5-12(36)6-16(13)52-33-29(46)26(43)23(40)19(8-35)54-33/h3-7,10,19-21,23-30,32-35,38,40-47H,8-9H2,1-2H3,(H2-,36,37,39)/p+1/t10?,19?,20?,21-,23+,24+,25-,26-,27?,28?,29?,30?,32+,33+,34+/m0/s1
InChI Key MPTHMSBOMBFQPY-OAOJWDOOSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H43O21+
Molecular Weight 787.70 g/mol
Exact Mass 787.22968338 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -3.28
H-Bond Acceptor 20
H-Bond Donor 13
Rotatable Bonds 10

Synonyms

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LMPK12010355

2D Structure

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2D Structure of Petunidin 3-rutinoside-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 - 0.8511 85.11%
Caco-2 - 0.9045 90.45%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.4282 42.82%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.9728 97.28%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7263 72.63%
P-glycoprotein inhibitior + 0.5769 57.69%
P-glycoprotein substrate + 0.5585 55.85%
CYP3A4 substrate + 0.6337 63.37%
CYP2C9 substrate - 0.8090 80.90%
CYP2D6 substrate - 0.8220 82.20%
CYP3A4 inhibition - 0.9617 96.17%
CYP2C9 inhibition - 0.8984 89.84%
CYP2C19 inhibition - 0.8472 84.72%
CYP2D6 inhibition - 0.9226 92.26%
CYP1A2 inhibition - 0.8882 88.82%
CYP2C8 inhibition + 0.8048 80.48%
CYP inhibitory promiscuity - 0.7392 73.92%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6516 65.16%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9075 90.75%
Skin irritation - 0.8383 83.83%
Skin corrosion - 0.9550 95.50%
Ames mutagenesis - 0.6091 60.91%
Human Ether-a-go-go-Related Gene inhibition + 0.8558 85.58%
Micronuclear + 0.6559 65.59%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.9238 92.38%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.8825 88.25%
Acute Oral Toxicity (c) III 0.6741 67.41%
Estrogen receptor binding + 0.7835 78.35%
Androgen receptor binding - 0.5285 52.85%
Thyroid receptor binding + 0.5255 52.55%
Glucocorticoid receptor binding - 0.4770 47.70%
Aromatase binding + 0.5909 59.09%
PPAR gamma + 0.7090 70.90%
Honey bee toxicity - 0.7691 76.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6049 60.49%
Fish aquatic toxicity + 0.6427 64.27%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.13% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.30% 92.94%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.10% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.63% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.50% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.54% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 88.41% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.26% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.89% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.68% 99.15%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.51% 89.62%
CHEMBL3401 O75469 Pregnane X receptor 87.43% 94.73%
CHEMBL2581 P07339 Cathepsin D 87.09% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 86.00% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.82% 92.62%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 83.95% 92.38%
CHEMBL3194 P02766 Transthyretin 82.79% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.21% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.93% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.09% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.06% 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.
Petunia reitzii

Cross-Links

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PubChem 44256960
LOTUS LTS0187160
wikiData Q105169734