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3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-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 a0f5eac1-d5a4-460a-9aca-ba07492f7938
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name 3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-4-one
SMILES (Canonical) COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O
SMILES (Isomeric) COC1=CC(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O
InChI InChI=1S/C34H42O22/c1-49-11-5-13(39)19-15(6-11)50-29(10-2-3-14(12(38)4-10)51-32-26(46)23(43)20(40)16(7-35)52-32)31(22(19)42)56-34-28(48)25(45)30(18(9-37)54-34)55-33-27(47)24(44)21(41)17(8-36)53-33/h2-6,16-18,20-21,23-28,30,32-41,43-48H,7-9H2,1H3
InChI Key UCDRIXCTPNMJDE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H42O22
Molecular Weight 802.70 g/mol
Exact Mass 802.21677296 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -3.30
Atomic LogP (AlogP) -4.94
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[3,4-Dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-methoxychromen-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 - 0.5457 54.57%
Caco-2 - 0.9035 90.35%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.5961 59.61%
OATP2B1 inhibitior - 0.8510 85.10%
OATP1B1 inhibitior + 0.9226 92.26%
OATP1B3 inhibitior + 0.9786 97.86%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7150 71.50%
P-glycoprotein inhibitior + 0.6179 61.79%
P-glycoprotein substrate - 0.5641 56.41%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 0.8485 84.85%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.9437 94.37%
CYP2C9 inhibition - 0.9060 90.60%
CYP2C19 inhibition - 0.8926 89.26%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.9150 91.50%
CYP2C8 inhibition + 0.7915 79.15%
CYP inhibitory promiscuity - 0.7142 71.42%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6642 66.42%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.8320 83.20%
Skin corrosion - 0.9606 96.06%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7347 73.47%
Micronuclear + 0.6533 65.33%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.9324 93.24%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.8907 89.07%
Acute Oral Toxicity (c) III 0.6678 66.78%
Estrogen receptor binding + 0.8045 80.45%
Androgen receptor binding + 0.6319 63.19%
Thyroid receptor binding + 0.5315 53.15%
Glucocorticoid receptor binding - 0.5188 51.88%
Aromatase binding + 0.5311 53.11%
PPAR gamma + 0.7028 70.28%
Honey bee toxicity - 0.7184 71.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.6698 66.98%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.98% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.19% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.67% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.36% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.86% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.71% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.54% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.27% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 89.20% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.12% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.22% 86.92%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 87.79% 95.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.92% 97.09%
CHEMBL4208 P20618 Proteasome component C5 84.79% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.27% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.28% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.82% 96.21%
CHEMBL3194 P02766 Transthyretin 80.31% 90.71%

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.
Nervilia fordii

Cross-Links

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PubChem 74941772
LOTUS LTS0098898
wikiData Q105269833