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[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

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 e7f07068-4ef9-47bd-912a-f29d644c17ec
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
SMILES (Canonical) CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)O)O
SMILES (Isomeric) CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)O)O
InChI InChI=1S/C38H52O23/c1-14-12-54-37(9-18(14)55-31(49)15-5-3-2-4-6-15)36(51)38(52)21(42)7-16(8-22(38)61-37)32(50)60-35-30(27(47)25(45)20(11-40)57-35)59-34-29(26(46)24(44)19(10-39)56-34)58-33-28(48)23(43)17(41)13-53-33/h2-6,14,16-30,33-35,39-48,52H,7-13H2,1H3
InChI Key HCXKFKSCJVCPEU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H52O23
Molecular Weight 876.80 g/mol
Exact Mass 876.28993790 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP -4.20
Atomic LogP (AlogP) -5.93
H-Bond Acceptor 23
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-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6185 61.85%
Caco-2 - 0.8774 87.74%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6979 69.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8284 82.84%
OATP1B3 inhibitior + 0.9617 96.17%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7243 72.43%
P-glycoprotein inhibitior + 0.7187 71.87%
P-glycoprotein substrate + 0.6585 65.85%
CYP3A4 substrate + 0.7307 73.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition - 0.9133 91.33%
CYP2C9 inhibition - 0.9369 93.69%
CYP2C19 inhibition - 0.8837 88.37%
CYP2D6 inhibition - 0.9404 94.04%
CYP1A2 inhibition - 0.9196 91.96%
CYP2C8 inhibition + 0.6189 61.89%
CYP inhibitory promiscuity - 0.9566 95.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.7715 77.15%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8178 81.78%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5538 55.38%
skin sensitisation - 0.9160 91.60%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.7019 70.19%
Acute Oral Toxicity (c) III 0.4068 40.68%
Estrogen receptor binding + 0.8117 81.17%
Androgen receptor binding + 0.7133 71.33%
Thyroid receptor binding + 0.5321 53.21%
Glucocorticoid receptor binding + 0.6646 66.46%
Aromatase binding + 0.5657 56.57%
PPAR gamma + 0.7263 72.63%
Honey bee toxicity - 0.6584 65.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9453 94.53%

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 97.55% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.38% 91.49%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.29% 96.61%
CHEMBL2581 P07339 Cathepsin D 97.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 95.34% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.25% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.08% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.92% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 90.55% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.27% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.63% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.34% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.42% 94.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 85.25% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.15% 96.00%
CHEMBL5028 O14672 ADAM10 84.18% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.12% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.10% 100.00%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.07% 94.97%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.88% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.80% 99.23%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.52% 92.67%

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.
Phyllanthus emblica

Cross-Links

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PubChem 56670764
LOTUS LTS0029626
wikiData Q105026036