PlantaeDB Logo
Login Sign-up

(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]-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 903322ef-4101-4f67-8f5f-b5a0f12ebc1a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC=C(C)CCC=C(C)CCC=C(C)C)OC3C(C(C(C(O3)C)O)O)O)OC4C(C(C(CO4)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)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O)O)O
InChI InChI=1S/C38H64O18/c1-17(2)9-7-10-18(3)11-8-12-19(4)13-14-49-38-34(56-37-32(48)29(45)25(41)21(6)53-37)33(55-36-30(46)26(42)22(39)15-50-36)27(43)23(54-38)16-51-35-31(47)28(44)24(40)20(5)52-35/h9,11,13,20-48H,7-8,10,12,14-16H2,1-6H3/b18-11+,19-13+/t20-,21+,22+,23-,24-,25+,26+,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-/m1/s1
InChI Key DFZHNWZRMLFSMK-PHPGHFEJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H64O18
Molecular Weight 808.90 g/mol
Exact Mass 808.40926519 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP -1.10
Atomic LogP (AlogP) -1.61
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5R,6R)-3-hydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5820 58.20%
Caco-2 - 0.8715 87.15%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8375 83.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9020 90.20%
OATP1B3 inhibitior + 0.8621 86.21%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.6462 64.62%
P-glycoprotein inhibitior + 0.6582 65.82%
P-glycoprotein substrate - 0.6265 62.65%
CYP3A4 substrate + 0.6551 65.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8282 82.82%
CYP3A4 inhibition - 0.8861 88.61%
CYP2C9 inhibition - 0.8803 88.03%
CYP2C19 inhibition - 0.8189 81.89%
CYP2D6 inhibition - 0.9114 91.14%
CYP1A2 inhibition - 0.8831 88.31%
CYP2C8 inhibition - 0.6166 61.66%
CYP inhibitory promiscuity - 0.9498 94.98%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6961 69.61%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7399 73.99%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis + 0.5746 57.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7796 77.96%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8632 86.32%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8891 88.91%
Acute Oral Toxicity (c) III 0.6778 67.78%
Estrogen receptor binding + 0.7496 74.96%
Androgen receptor binding - 0.5787 57.87%
Thyroid receptor binding - 0.5256 52.56%
Glucocorticoid receptor binding + 0.5508 55.08%
Aromatase binding + 0.5591 55.91%
PPAR gamma + 0.7060 70.60%
Honey bee toxicity - 0.7100 71.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9403 94.03%

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 97.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.49% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 90.24% 94.73%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.18% 92.08%
CHEMBL226 P30542 Adenosine A1 receptor 89.31% 95.93%
CHEMBL2581 P07339 Cathepsin D 87.30% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.16% 97.36%
CHEMBL1951 P21397 Monoamine oxidase A 84.85% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.72% 86.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 82.15% 95.58%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.83% 85.14%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.73% 80.33%
CHEMBL2039 P27338 Monoamine oxidase B 80.37% 92.51%
CHEMBL5957 P21589 5'-nucleotidase 80.32% 97.78%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.01% 97.09%

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.
Lepisanthes rubiginosa

Cross-Links

Top
PubChem 163074213
LOTUS LTS0022755
wikiData Q104978469