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3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 51ae88cb-c7b2-4031-982c-cbe526882a63
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H42O20/c1-11-20(38)24(42)27(45)32(48-11)54-31-26(44)22(40)18(10-36)52-34(31)53-30-23(41)19-15(37)7-14(47-2)8-16(19)50-29(30)12-3-5-13(6-4-12)49-33-28(46)25(43)21(39)17(9-35)51-33/h3-8,11,17-18,20-22,24-28,31-40,42-46H,9-10H2,1-2H3/t11-,17+,18+,20-,21-,22-,24+,25-,26-,27-,28+,31+,32-,33+,34-/m0/s1
InChI Key COQHRDFLJUXFJY-QEJUJVCISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O20
Molecular Weight 770.70 g/mol
Exact Mass 770.22694372 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.62
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-7-methoxy-2-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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 - 0.5623 56.23%
Caco-2 - 0.9149 91.49%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5984 59.84%
OATP2B1 inhibitior - 0.7168 71.68%
OATP1B1 inhibitior + 0.9164 91.64%
OATP1B3 inhibitior + 0.9748 97.48%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8265 82.65%
P-glycoprotein inhibitior + 0.5761 57.61%
P-glycoprotein substrate - 0.5124 51.24%
CYP3A4 substrate + 0.6577 65.77%
CYP2C9 substrate - 0.8740 87.40%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.9284 92.84%
CYP2C9 inhibition - 0.9208 92.08%
CYP2C19 inhibition - 0.9124 91.24%
CYP2D6 inhibition - 0.9531 95.31%
CYP1A2 inhibition - 0.9232 92.32%
CYP2C8 inhibition + 0.7413 74.13%
CYP inhibitory promiscuity - 0.7113 71.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7032 70.32%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9122 91.22%
Skin irritation - 0.8442 84.42%
Skin corrosion - 0.9614 96.14%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition + 0.8066 80.66%
Micronuclear + 0.6633 66.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9340 93.40%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9273 92.73%
Acute Oral Toxicity (c) III 0.7041 70.41%
Estrogen receptor binding + 0.7941 79.41%
Androgen receptor binding + 0.6251 62.51%
Thyroid receptor binding + 0.5196 51.96%
Glucocorticoid receptor binding - 0.5175 51.75%
Aromatase binding + 0.5244 52.44%
PPAR gamma + 0.7194 71.94%
Honey bee toxicity - 0.7339 73.39%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7167 71.67%

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 99.61% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.54% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.48% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.22% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 94.76% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.27% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.11% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.76% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.38% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.43% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 90.58% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.70% 86.92%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL4208 P20618 Proteasome component C5 86.47% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.70% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.68% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 80.11% 93.31%

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.
Cadaba glandulosa

Cross-Links

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PubChem 163031095
LOTUS LTS0036909
wikiData Q104967222