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7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(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]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

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 245834be-3bfa-42b2-b019-1dfb456cee75
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(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]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)OC4=C(C(=C5C(=C4)OC=C(C5=O)C6=CC=C(C=C6)OC)OC)OC)COC7C(C(C(C(O7)C)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)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)OC4=C(C(=C5C(=C4)OC=C(C5=O)C6=CC=C(C=C6)OC)OC)OC)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C42H56O24/c1-14-24(43)29(48)32(51)39(61-14)59-12-21-27(46)31(50)34(53)41(64-21)66-38-28(47)22(13-60-40-33(52)30(49)25(44)15(2)62-40)65-42(35(38)54)63-20-10-19-23(37(57-5)36(20)56-4)26(45)18(11-58-19)16-6-8-17(55-3)9-7-16/h6-11,14-15,21-22,24-25,27-35,38-44,46-54H,12-13H2,1-5H3/t14-,15-,21+,22-,24-,25-,27+,28-,29+,30+,31-,32+,33+,34+,35-,38+,39+,40+,41-,42-/m0/s1
InChI Key QEKIVVXNXGCBKQ-IWRGFGETSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H56O24
Molecular Weight 944.90 g/mol
Exact Mass 944.31615265 g/mol
Topological Polar Surface Area (TPSA) 350.00 Ų
XlogP -4.00
Atomic LogP (AlogP) -3.81
H-Bond Acceptor 24
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(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]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5325 53.25%
Caco-2 - 0.8728 87.28%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6465 64.65%
OATP2B1 inhibitior - 0.7201 72.01%
OATP1B1 inhibitior + 0.8423 84.23%
OATP1B3 inhibitior + 0.9463 94.63%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8829 88.29%
P-glycoprotein inhibitior + 0.7115 71.15%
P-glycoprotein substrate + 0.5401 54.01%
CYP3A4 substrate + 0.6609 66.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8322 83.22%
CYP3A4 inhibition - 0.9595 95.95%
CYP2C9 inhibition - 0.9186 91.86%
CYP2C19 inhibition - 0.9072 90.72%
CYP2D6 inhibition - 0.9520 95.20%
CYP1A2 inhibition - 0.9312 93.12%
CYP2C8 inhibition + 0.6523 65.23%
CYP inhibitory promiscuity - 0.6970 69.70%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6546 65.46%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.8517 85.17%
Skin corrosion - 0.9633 96.33%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7825 78.25%
Micronuclear + 0.7033 70.33%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.9384 93.84%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.8759 87.59%
Acute Oral Toxicity (c) III 0.7215 72.15%
Estrogen receptor binding + 0.8183 81.83%
Androgen receptor binding + 0.6198 61.98%
Thyroid receptor binding + 0.5878 58.78%
Glucocorticoid receptor binding + 0.6916 69.16%
Aromatase binding + 0.5596 55.96%
PPAR gamma + 0.7309 73.09%
Honey bee toxicity - 0.7680 76.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8279 82.79%

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 99.09% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.96% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.92% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.27% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 93.23% 86.92%
CHEMBL4302 P08183 P-glycoprotein 1 93.23% 92.98%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.61% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 90.59% 93.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.46% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.99% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.28% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.08% 95.93%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.80% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.14% 81.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.28% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.54% 95.83%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.87% 96.77%

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.
Baphia pubescens

Cross-Links

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PubChem 163019013
LOTUS LTS0019972
wikiData Q105219270