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Cistanosidea

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 c585f5a1-9cec-46aa-ba52-13c349df9dd3
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O
InChI InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-19(39)21(12-17)49-2)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)20(40)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22+,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1
InChI Key LOGNFAUMIGACHZ-WEDRDYHSSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O20
Molecular Weight 800.80 g/mol
Exact Mass 800.27389392 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -1.80
Atomic LogP (AlogP) -2.89
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 14

Synonyms

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DTXSID701317669
HY-N0023
AS-83354
CS-0007092
(2R,3R,4R,5R,6R)-5-Hydroxy-6-(4-hydroxy-3-methoxyphenethoxy)-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate

2D Structure

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2D Structure of Cistanosidea

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7661 76.61%
Caco-2 - 0.8999 89.99%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7177 71.77%
OATP2B1 inhibitior - 0.8629 86.29%
OATP1B1 inhibitior + 0.8458 84.58%
OATP1B3 inhibitior + 0.9655 96.55%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8043 80.43%
P-glycoprotein inhibitior - 0.4289 42.89%
P-glycoprotein substrate + 0.5412 54.12%
CYP3A4 substrate + 0.6823 68.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8611 86.11%
CYP3A4 inhibition - 0.9071 90.71%
CYP2C9 inhibition - 0.8083 80.83%
CYP2C19 inhibition - 0.8701 87.01%
CYP2D6 inhibition - 0.9047 90.47%
CYP1A2 inhibition - 0.8897 88.97%
CYP2C8 inhibition + 0.8282 82.82%
CYP inhibitory promiscuity - 0.7483 74.83%
UGT catelyzed + 0.7362 73.62%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7131 71.31%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9181 91.81%
Skin irritation - 0.8429 84.29%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6954 69.54%
Micronuclear - 0.6467 64.67%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.9658 96.58%
Acute Oral Toxicity (c) III 0.7867 78.67%
Estrogen receptor binding + 0.8091 80.91%
Androgen receptor binding - 0.8028 80.28%
Thyroid receptor binding + 0.5290 52.90%
Glucocorticoid receptor binding + 0.6053 60.53%
Aromatase binding - 0.5136 51.36%
PPAR gamma + 0.7263 72.63%
Honey bee toxicity - 0.6687 66.87%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.7104 71.04%

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 99.81% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.32% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.26% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.10% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.33% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 92.93% 86.92%
CHEMBL3194 P02766 Transthyretin 92.21% 90.71%
CHEMBL2581 P07339 Cathepsin D 91.30% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.08% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 87.55% 94.73%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.02% 80.78%
CHEMBL1951 P21397 Monoamine oxidase A 85.59% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.44% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.28% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.45% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.39% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.25% 95.56%

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.
Cistanche deserticola
Cistanche salsa

Cross-Links

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PubChem 101691130
LOTUS LTS0112715
wikiData Q104397285