PlantaeDB Logo
Login Sign-up

2-[5-Hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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

Top
Internal ID fc2646c5-7702-4ea2-a029-8c57de1737c7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OCC=C(C)CCC=C(C)CCC=C(C)COC3C(C(C(C(O3)CO)O)OC4C(C(C(CO4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)OC6C(C(C(CO6)O)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OCC=C(C)CCC=C(C)CCC=C(C)COC3C(C(C(C(O3)CO)O)OC4C(C(C(CO4)O)O)O)OC5C(C(C(C(O5)C)O)O)O)CO)O)OC6C(C(C(CO6)O)O)O)O)O)O
InChI InChI=1S/C49H82O28/c1-19(9-7-11-21(3)16-67-49-43(77-47-39(65)35(61)29(55)23(5)71-47)41(33(59)27(15-51)73-49)75-45-37(63)31(57)25(53)18-69-45)8-6-10-20(2)12-13-66-48-42(76-46-38(64)34(60)28(54)22(4)70-46)40(32(58)26(14-50)72-48)74-44-36(62)30(56)24(52)17-68-44/h8,11-12,22-65H,6-7,9-10,13-18H2,1-5H3
InChI Key HXKUTXGDCDCFCG-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C49H82O28
Molecular Weight 1119.20 g/mol
Exact Mass 1118.49926195 g/mol
Topological Polar Surface Area (TPSA) 434.00 Ų
XlogP -4.90
Atomic LogP (AlogP) -6.35
H-Bond Acceptor 28
H-Bond Donor 16
Rotatable Bonds 22

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[5-Hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7219 72.19%
Caco-2 - 0.8699 86.99%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7864 78.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8875 88.75%
OATP1B3 inhibitior + 0.8682 86.82%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.8900 89.00%
P-glycoprotein inhibitior + 0.7274 72.74%
P-glycoprotein substrate - 0.6314 63.14%
CYP3A4 substrate + 0.6545 65.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8353 83.53%
CYP3A4 inhibition - 0.8657 86.57%
CYP2C9 inhibition - 0.9211 92.11%
CYP2C19 inhibition - 0.8574 85.74%
CYP2D6 inhibition - 0.9236 92.36%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition - 0.5606 56.06%
CYP inhibitory promiscuity - 0.9580 95.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7213 72.13%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.7258 72.58%
Skin corrosion - 0.9631 96.31%
Ames mutagenesis + 0.5446 54.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7608 76.08%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9000 90.00%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8719 87.19%
Acute Oral Toxicity (c) III 0.6487 64.87%
Estrogen receptor binding + 0.8162 81.62%
Androgen receptor binding + 0.6052 60.52%
Thyroid receptor binding + 0.5898 58.98%
Glucocorticoid receptor binding + 0.7166 71.66%
Aromatase binding + 0.6420 64.20%
PPAR gamma + 0.7718 77.18%
Honey bee toxicity - 0.6699 66.99%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8598 85.98%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.57% 96.09%
CHEMBL3589 P55263 Adenosine kinase 91.55% 98.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.46% 97.36%
CHEMBL2581 P07339 Cathepsin D 86.88% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 86.85% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.95% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.11% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.89% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.48% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.17% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.21% 95.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 80.85% 92.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.82% 97.25%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.80% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.70% 96.00%
CHEMBL1951 P21397 Monoamine oxidase A 80.21% 91.49%

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.
Sapindus trifoliatus

Cross-Links

Top
PubChem 163011013
LOTUS LTS0080607
wikiData Q105035047