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Planteose

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 e782b795-ef49-4649-ad3b-b177bc34460e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-10(24)15(29)18(4-21,33-7)34-17-14(28)12(26)9(23)6(2-20)32-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
InChI Key NIBVDXPSJBYJFT-ZQSKZDJDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H32O16
Molecular Weight 504.40 g/mol
Exact Mass 504.16903493 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP -5.80
Atomic LogP (AlogP) -7.57
H-Bond Acceptor 16
H-Bond Donor 11
Rotatable Bonds 8

Synonyms

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470-57-5
UNII-50Z20GQP23
50Z20GQP23
6F-alpha-D-Galactosylsucrose
6(F)-alpha-D-galactosylsucrose
alpha-D-Glucopyranoside, o-alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl
Glucopyranoside, o-alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl, alpha-D-
alpha-D-galactopyranosyl-(1->6)-beta-D-fructofuranosyl alpha-D-glucopyranoside
SCHEMBL14935969
CHEBI:17332
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Planteose

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9685 96.85%
Caco-2 - 0.9232 92.32%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.7796 77.96%
OATP2B1 inhibitior - 0.8623 86.23%
OATP1B1 inhibitior + 0.9218 92.18%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8055 80.55%
P-glycoprotein inhibitior - 0.7477 74.77%
P-glycoprotein substrate - 0.9543 95.43%
CYP3A4 substrate + 0.5054 50.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.9410 94.10%
CYP2C9 inhibition - 0.9095 90.95%
CYP2C19 inhibition - 0.8373 83.73%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition - 0.9418 94.18%
CYP2C8 inhibition - 0.8164 81.64%
CYP inhibitory promiscuity - 0.8369 83.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6497 64.97%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.8917 89.17%
Skin corrosion - 0.9712 97.12%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7272 72.72%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.9625 96.25%
skin sensitisation - 0.9425 94.25%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity - 0.6667 66.67%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.4601 46.01%
Acute Oral Toxicity (c) IV 0.5888 58.88%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.6033 60.33%
Thyroid receptor binding + 0.6189 61.89%
Glucocorticoid receptor binding - 0.5646 56.46%
Aromatase binding + 0.8536 85.36%
PPAR gamma + 0.5752 57.52%
Honey bee toxicity - 0.7079 70.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7250 72.50%
Fish aquatic toxicity - 0.7319 73.19%

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 97.24% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 90.92% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.33% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.92% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 87.49% 94.73%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 87.09% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.93% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.38% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.76% 95.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.07% 95.83%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.03% 94.00%

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.
Sesamum indicum

Cross-Links

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PubChem 440140
LOTUS LTS0059626
wikiData Q27102324