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(2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

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 11b69d95-c959-49a3-a432-8fb604a11948
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES (Canonical) C(C1C(C(C(O1)(CO)OCC2(C(C(C(O2)CO)O)O)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)COC5(C(C(C(O5)CO)O)O)CO)O)O)O)O)O)O
SMILES (Isomeric) C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO[C@]5([C@H]([C@@H]([C@H](O5)CO)O)O)CO)O)O)O)O)O)O
InChI InChI=1S/C30H52O26/c31-1-10-16(38)22(44)27(6-35,52-10)49-8-29(24(46)18(40)12(3-33)54-29)48-5-14-15(37)20(42)21(43)26(51-14)56-30(25(47)19(41)13(4-34)55-30)9-50-28(7-36)23(45)17(39)11(2-32)53-28/h10-26,31-47H,1-9H2/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21-,22+,23+,24+,25+,26-,27-,28-,29-,30+/m1/s1
InChI Key WVWDDRFCJKOMSC-NEJDVEAASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O26
Molecular Weight 828.70 g/mol
Exact Mass 828.27468176 g/mol
Topological Polar Surface Area (TPSA) 427.00 Ų
XlogP -9.20
Atomic LogP (AlogP) -11.92
H-Bond Acceptor 26
H-Bond Donor 17
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-[[(2R,3S,4S,5R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9657 96.57%
Caco-2 - 0.8778 87.78%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8039 80.39%
OATP2B1 inhibitior - 0.8643 86.43%
OATP1B1 inhibitior + 0.8886 88.86%
OATP1B3 inhibitior + 0.9595 95.95%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5608 56.08%
P-glycoprotein inhibitior + 0.6645 66.45%
P-glycoprotein substrate - 0.8934 89.34%
CYP3A4 substrate + 0.5581 55.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8378 83.78%
CYP3A4 inhibition - 0.9694 96.94%
CYP2C9 inhibition - 0.9282 92.82%
CYP2C19 inhibition - 0.8641 86.41%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.9375 93.75%
CYP2C8 inhibition - 0.7475 74.75%
CYP inhibitory promiscuity - 0.9306 93.06%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6409 64.09%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.8812 88.12%
Skin corrosion - 0.9632 96.32%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7778 77.78%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.9398 93.98%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity - 0.7222 72.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6788 67.88%
Acute Oral Toxicity (c) IV 0.5550 55.50%
Estrogen receptor binding + 0.7525 75.25%
Androgen receptor binding + 0.6615 66.15%
Thyroid receptor binding - 0.5378 53.78%
Glucocorticoid receptor binding - 0.5823 58.23%
Aromatase binding + 0.6745 67.45%
PPAR gamma + 0.6742 67.42%
Honey bee toxicity - 0.7132 71.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7150 71.50%
Fish aquatic toxicity - 0.7012 70.12%

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 97.14% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.10% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.85% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.42% 86.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.30% 95.83%
CHEMBL2094128 P24941 Cyclin-dependent kinase 2/cyclin A 82.55% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.05% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.60% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.37% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 80.14% 94.73%

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.
Asparagus officinalis
Incarvillea sinensis
Ventilago goughii

Cross-Links

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PubChem 21582504
LOTUS LTS0014988
wikiData Q105259326