PlantaeDB Logo
Login Sign-up

Galactomannan

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

Top
Internal ID 772d7f43-e762-4bc2-b314-da47cb16a4b9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical) C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)OC3C(C(C(C(O3)CO)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@@H]([C@@H](O2)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
InChI InChI=1S/C18H32O16/c19-1-4-7(21)9(23)13(27)17(32-4)30-3-6-15(11(25)12(26)16(29)31-6)34-18-14(28)10(24)8(22)5(2-20)33-18/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,11-,12+,13-,14+,15-,16-,17+,18+/m1/s1
InChI Key OMDQUFIYNPYJFM-XKDAHURESA-N
Popularity 1,410 references in papers

Physical and Chemical Properties

Top
Molecular Formula C18H32O16
Molecular Weight 504.40 g/mol
Exact Mass 504.16903493 g/mol
Topological Polar Surface Area (TPSA) 269.00 Ų
XlogP -6.30
Atomic LogP (AlogP) -7.57
H-Bond Acceptor 16
H-Bond Donor 11
Rotatable Bonds 7

Synonyms

Top
Galactomannoglycan
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5S,6R)-4,5,6-trihydroxy-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CAROB GALACTOMANNAN
11078-30-1
C00883
AC1L975N
D-Galacto-D-mannane
SCHEMBL19799345
CHEBI:27680
W-200825
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Galactomannan

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9680 96.80%
Caco-2 - 0.9091 90.91%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7116 71.16%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.9184 91.84%
OATP1B3 inhibitior + 0.9559 95.59%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.8905 89.05%
P-glycoprotein inhibitior - 0.8260 82.60%
P-glycoprotein substrate - 0.9690 96.90%
CYP3A4 substrate - 0.5145 51.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8414 84.14%
CYP3A4 inhibition - 0.9645 96.45%
CYP2C9 inhibition - 0.9376 93.76%
CYP2C19 inhibition - 0.9083 90.83%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.9610 96.10%
CYP2C8 inhibition - 0.8851 88.51%
CYP inhibitory promiscuity - 0.8898 88.98%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6495 64.95%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.8992 89.92%
Skin corrosion - 0.9738 97.38%
Ames mutagenesis - 0.9054 90.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7741 77.41%
Micronuclear - 0.7941 79.41%
Hepatotoxicity - 0.9375 93.75%
skin sensitisation - 0.9455 94.55%
Respiratory toxicity - 0.8111 81.11%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity - 0.6303 63.03%
Acute Oral Toxicity (c) IV 0.6266 62.66%
Estrogen receptor binding - 0.6401 64.01%
Androgen receptor binding - 0.5619 56.19%
Thyroid receptor binding + 0.6057 60.57%
Glucocorticoid receptor binding - 0.6930 69.30%
Aromatase binding + 0.7755 77.55%
PPAR gamma + 0.5431 54.31%
Honey bee toxicity - 0.5923 59.23%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.8800 88.00%

Targets

Top

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
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 92.96% 83.57%
CHEMBL226 P30542 Adenosine A1 receptor 92.78% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.23% 91.11%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.57% 86.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.20% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.75% 96.61%
CHEMBL3589 P55263 Adenosine kinase 84.72% 98.05%

Plants that contains it

Top
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.
Astragalus lehmannianus
Gleditsia × texana
Trigonella foenum-graecum

Cross-Links

Top
PubChem 439336
NPASS NPC214758
LOTUS LTS0018697
wikiData Q105194297