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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,6S,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 0b7abfee-5450-4fbd-99a6-a34d13249bd2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,6S,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@]12C[C@]3(C4C[C@@]1([C@]4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
InChI InChI=1S/C30H32O16/c1-27-10-29(40)18-8-30(27,28(18,26(45-27)46-29)11-42-23(38)12-2-4-14(31)5-3-12)44-25-22(37)21(36)20(35)17(43-25)9-41-24(39)13-6-15(32)19(34)16(33)7-13/h2-7,17-18,20-22,25-26,31-37,40H,8-11H2,1H3/t17-,18?,20-,21+,22-,25+,26?,27+,28-,29+,30-/m1/s1
InChI Key UXLQQSZFSBGUNY-IOOVQMHJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H32O16
Molecular Weight 648.60 g/mol
Exact Mass 648.16903493 g/mol
Topological Polar Surface Area (TPSA) 251.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.67
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,6S,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7662 76.62%
Caco-2 - 0.8731 87.31%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6715 67.15%
OATP2B1 inhibitior - 0.7209 72.09%
OATP1B1 inhibitior + 0.8375 83.75%
OATP1B3 inhibitior + 0.9464 94.64%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5974 59.74%
P-glycoprotein inhibitior + 0.6460 64.60%
P-glycoprotein substrate - 0.5529 55.29%
CYP3A4 substrate + 0.7024 70.24%
CYP2C9 substrate - 0.7961 79.61%
CYP2D6 substrate - 0.8491 84.91%
CYP3A4 inhibition - 0.8140 81.40%
CYP2C9 inhibition - 0.8804 88.04%
CYP2C19 inhibition - 0.7639 76.39%
CYP2D6 inhibition - 0.9342 93.42%
CYP1A2 inhibition - 0.8382 83.82%
CYP2C8 inhibition + 0.7970 79.70%
CYP inhibitory promiscuity - 0.9486 94.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5466 54.66%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9370 93.70%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4940 49.40%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.8446 84.46%
skin sensitisation - 0.8688 86.88%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9601 96.01%
Acute Oral Toxicity (c) III 0.4070 40.70%
Estrogen receptor binding + 0.7930 79.30%
Androgen receptor binding + 0.7691 76.91%
Thyroid receptor binding + 0.5357 53.57%
Glucocorticoid receptor binding + 0.6248 62.48%
Aromatase binding + 0.7221 72.21%
PPAR gamma + 0.7358 73.58%
Honey bee toxicity - 0.8036 80.36%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5150 51.50%
Fish aquatic toxicity + 0.9932 99.32%

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 99.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.65% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.86% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.33% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.53% 95.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.94% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.86% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.81% 95.93%
CHEMBL3401 O75469 Pregnane X receptor 88.78% 94.73%
CHEMBL4208 P20618 Proteasome component C5 88.50% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.10% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.96% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 87.59% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.66% 83.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.94% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.85% 100.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.59% 85.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.27% 92.50%
CHEMBL3194 P02766 Transthyretin 83.86% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.44% 95.83%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.45% 94.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.48% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.44% 96.95%

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.
Paeonia anomala subsp. veitchii
Paeonia suffruticosa

Cross-Links

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PubChem 101636348
NPASS NPC288259