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[4-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate

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 6936610e-1541-41e4-a3ad-1a4bacb3973f
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OC(=O)CCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OC(=O)CCC4=CC(=C(C=C4)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
InChI InChI=1S/C36H46O21/c1-14-25(45)28(48)33(57-34-29(49)27(47)26(46)21(12-37)52-34)36(51-14)56-32-30(50)35(55-24(44)9-5-16-3-7-18(40)20(42)11-16)53-22(13-38)31(32)54-23(43)8-4-15-2-6-17(39)19(41)10-15/h2-4,6-8,10-11,14,21-22,25-42,45-50H,5,9,12-13H2,1H3
InChI Key NLWMRPQGGCVECH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H46O21
Molecular Weight 814.70 g/mol
Exact Mass 814.25315847 g/mol
Topological Polar Surface Area (TPSA) 342.00 Ų
XlogP -2.10
Atomic LogP (AlogP) -3.27
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[4,5-Dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxy-6-(hydroxymethyl)oxan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8261 82.61%
Caco-2 - 0.8922 89.22%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.7486 74.86%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.8641 86.41%
OATP1B3 inhibitior + 0.9585 95.85%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8423 84.23%
P-glycoprotein inhibitior + 0.5820 58.20%
P-glycoprotein substrate - 0.5296 52.96%
CYP3A4 substrate + 0.6703 67.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.9027 90.27%
CYP2C9 inhibition - 0.7221 72.21%
CYP2C19 inhibition - 0.8670 86.70%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.8688 86.88%
CYP2C8 inhibition + 0.7226 72.26%
CYP inhibitory promiscuity - 0.8342 83.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6796 67.96%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9121 91.21%
Skin irritation - 0.8508 85.08%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6697 66.97%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8649 86.49%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.9783 97.83%
Acute Oral Toxicity (c) III 0.7500 75.00%
Estrogen receptor binding + 0.7753 77.53%
Androgen receptor binding - 0.5967 59.67%
Thyroid receptor binding - 0.5266 52.66%
Glucocorticoid receptor binding - 0.4636 46.36%
Aromatase binding + 0.5327 53.27%
PPAR gamma + 0.6959 69.59%
Honey bee toxicity - 0.6452 64.52%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5255 52.55%
Fish aquatic toxicity + 0.8535 85.35%

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 99.82% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.84% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 96.00% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.62% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.59% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.54% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.49% 99.17%
CHEMBL2581 P07339 Cathepsin D 93.10% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.19% 94.73%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.88% 86.92%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.37% 97.36%
CHEMBL3194 P02766 Transthyretin 90.32% 90.71%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.54% 80.78%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.69% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.08% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 84.43% 95.93%
CHEMBL4208 P20618 Proteasome component C5 80.78% 90.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.29% 96.37%

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.
Caryopteris incana

Cross-Links

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PubChem 163021017
LOTUS LTS0268330
wikiData Q105181610