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

Details

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Internal ID 52fd56f2-f0df-4ef1-84ef-451538d82a65
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides
IUPAC Name 7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)OC)OC)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)C)O)OC8C(C(C(C(O8)CO)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=C(C(=C4C(=C3)OC=C(C4=O)C5=CC=C(C=C5)OC)OC)OC)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C48H66O29/c1-15-26(50)32(56)35(59)44(70-15)68-14-24-31(55)43(39(63)48(75-24)72-21-10-20-25(41(66-5)40(21)65-4)28(52)19(12-67-20)17-6-8-18(64-3)9-7-17)77-47-37(61)34(58)30(54)23(74-47)13-69-45-38(62)42(27(51)16(2)71-45)76-46-36(60)33(57)29(53)22(11-49)73-46/h6-10,12,15-16,22-24,26-27,29-39,42-51,53-63H,11,13-14H2,1-5H3/t15-,16-,22+,23+,24+,26-,27-,29+,30+,31+,32+,33-,34-,35+,36+,37+,38+,39+,42+,43-,44+,45+,46-,47-,48+/m0/s1
InChI Key IIGCNRDWUBPISB-XTWJWPKCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H66O29
Molecular Weight 1107.00 g/mol
Exact Mass 1106.36897606 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP -5.50
Atomic LogP (AlogP) -5.98
H-Bond Acceptor 29
H-Bond Donor 14
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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 - 0.5613 56.13%
Caco-2 - 0.8655 86.55%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5797 57.97%
OATP2B1 inhibitior - 0.7271 72.71%
OATP1B1 inhibitior + 0.8410 84.10%
OATP1B3 inhibitior + 0.9642 96.42%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9274 92.74%
P-glycoprotein inhibitior + 0.7355 73.55%
P-glycoprotein substrate + 0.5566 55.66%
CYP3A4 substrate + 0.6690 66.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8367 83.67%
CYP3A4 inhibition - 0.9607 96.07%
CYP2C9 inhibition - 0.9318 93.18%
CYP2C19 inhibition - 0.9294 92.94%
CYP2D6 inhibition - 0.9608 96.08%
CYP1A2 inhibition - 0.9319 93.19%
CYP2C8 inhibition + 0.6696 66.96%
CYP inhibitory promiscuity - 0.7425 74.25%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6863 68.63%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.8525 85.25%
Skin corrosion - 0.9638 96.38%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8266 82.66%
Micronuclear + 0.6333 63.33%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9360 93.60%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8369 83.69%
Acute Oral Toxicity (c) III 0.7015 70.15%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding + 0.6180 61.80%
Thyroid receptor binding + 0.6193 61.93%
Glucocorticoid receptor binding + 0.7450 74.50%
Aromatase binding + 0.5977 59.77%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity - 0.7381 73.81%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7238 72.38%

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 99.15% 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 94.90% 98.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 94.52% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.18% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.37% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 91.85% 92.98%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.81% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.89% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 89.35% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.99% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.15% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.31% 95.93%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.18% 95.83%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.60% 87.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.81% 95.89%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.35% 81.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.62% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.12% 97.09%

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 44588351
LOTUS LTS0152588
wikiData Q105113450