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[(2R,3S,4S,5R,6S)-6-[4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-6-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoyl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

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 aa9b165a-80ed-4cd6-a7e4-f847b4d0c538
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Anthocyanins > Anthocyanidin-7-O-Glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-6-[4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-6-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoyl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)OC6C(C(C(C(O6)COC(=O)C7=CC=C(C=C7)OC8C(C(C(C(O8)COC(=O)C9=CC=C(C=C9)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)OC1C(C(C(C(O1)COC(=O)C1=CC=C(C=C1)OC1C(C(C(C(O1)COC(=O)C1=CC=C(C=C1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C(=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C9=CC=C(C=C9)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C1=CC=C(C=C1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C1=CC=C(C=C1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C85H96O49/c1-29-52(92)60(100)65(105)79(121-29)120-28-50-57(97)63(103)68(108)82(130-50)126-45-22-40-41(89)20-39(21-44(40)125-72(45)34-18-42(90)53(93)43(91)19-34)124-84-70(110)74(59(99)51(132-84)27-119-78(115)33-8-16-38(17-9-33)123-81-67(107)62(102)55(95)48(129-81)25-117-76(113)31-4-12-36(88)13-5-31)134-85-71(111)73(58(98)46(23-86)127-85)133-83-69(109)64(104)56(96)49(131-83)26-118-77(114)32-6-14-37(15-7-32)122-80-66(106)61(101)54(94)47(128-80)24-116-75(112)30-2-10-35(87)11-3-30/h2-22,29,46-52,54-71,73-74,79-86,92,94-111H,23-28H2,1H3,(H5-,87,88,89,90,91,93,112,113)/p+1/t29-,46+,47+,48+,49+,50+,51+,52-,54+,55+,56+,57+,58+,59+,60+,61-,62-,63-,64-,65+,66+,67+,68+,69+,70+,71+,73-,74-,79+,80+,81+,82+,83-,84+,85-/m0/s1
InChI Key KCFIXFVUDMXFOI-PFUMYCRESA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C85H97O49+
Molecular Weight 1902.60 g/mol
Exact Mass 1901.5098444 g/mol
Topological Polar Surface Area (TPSA) 761.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -6.71
H-Bond Acceptor 48
H-Bond Donor 26
Rotatable Bonds 29

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-6-[4-[[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-7-yl]oxy-6-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoyl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxycarbonyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8325 83.25%
Caco-2 - 0.8558 85.58%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5086 50.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8386 83.86%
OATP1B3 inhibitior + 0.9724 97.24%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9472 94.72%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.6474 64.74%
CYP3A4 substrate + 0.6963 69.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.9688 96.88%
CYP2C9 inhibition - 0.9068 90.68%
CYP2C19 inhibition - 0.8975 89.75%
CYP2D6 inhibition - 0.9620 96.20%
CYP1A2 inhibition - 0.8946 89.46%
CYP2C8 inhibition + 0.8599 85.99%
CYP inhibitory promiscuity - 0.8613 86.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6712 67.12%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.8449 84.49%
Skin corrosion - 0.9532 95.32%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7679 76.79%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9263 92.63%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.9260 92.60%
Acute Oral Toxicity (c) III 0.5194 51.94%
Estrogen receptor binding + 0.5785 57.85%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding + 0.7290 72.90%
Glucocorticoid receptor binding + 0.8074 80.74%
Aromatase binding + 0.7228 72.28%
PPAR gamma + 0.8108 81.08%
Honey bee toxicity - 0.7243 72.43%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8561 85.61%

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 99.40% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.21% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.04% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.58% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.33% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.21% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.21% 96.09%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.73% 83.57%
CHEMBL4208 P20618 Proteasome component C5 91.25% 90.00%
CHEMBL3194 P02766 Transthyretin 90.02% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.41% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 88.73% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.55% 96.00%
CHEMBL2581 P07339 Cathepsin D 87.53% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.81% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.57% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.89% 95.83%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.15% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 82.66% 95.93%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 82.13% 96.69%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.09% 94.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.03% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.05% 95.89%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.36% 95.64%
CHEMBL5255 O00206 Toll-like receptor 4 80.06% 92.50%

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.
Delphinium schmalhausenii

Cross-Links

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PubChem 101193633
LOTUS LTS0253272
wikiData Q105138710