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[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoate

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 0002c2c4-269f-41c4-954d-7e61cf57abe8
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(C)(CCC=C(C)C)C=C)CO)O)O)O)O)OC(=O)C(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)O)O)O)C
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@](C)(CCC=C(C)C)C=C)CO)O)O)O)O)OC(=O)/C(=C/CC[C@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C
InChI InChI=1S/C38H62O17/c1-9-37(7,54-35-29(46)26(43)24(41)22(17-39)50-35)16-12-14-20(5)33(48)52-31-21(6)49-34(30(47)28(31)45)53-32-27(44)25(42)23(18-40)51-36(32)55-38(8,10-2)15-11-13-19(3)4/h9-10,13-14,21-32,34-36,39-47H,1-2,11-12,15-18H2,3-8H3/b20-14+/t21-,22+,23+,24+,25+,26-,27-,28-,29+,30+,31-,32+,34-,35-,36-,37-,38-/m0/s1
InChI Key APAHNYYFTCHLNN-SVYRIWEYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H62O17
Molecular Weight 790.90 g/mol
Exact Mass 790.39870051 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.62
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] (2E,6R)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5896 58.96%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8456 84.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.7926 79.26%
MATE1 inhibitior - 0.8612 86.12%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.7760 77.60%
P-glycoprotein inhibitior + 0.7222 72.22%
P-glycoprotein substrate - 0.7195 71.95%
CYP3A4 substrate + 0.6573 65.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8813 88.13%
CYP3A4 inhibition - 0.9106 91.06%
CYP2C9 inhibition - 0.7669 76.69%
CYP2C19 inhibition - 0.8436 84.36%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.8609 86.09%
CYP2C8 inhibition - 0.6229 62.29%
CYP inhibitory promiscuity - 0.8937 89.37%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6637 66.37%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7035 70.35%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7510 75.10%
Micronuclear - 0.8500 85.00%
Hepatotoxicity + 0.5218 52.18%
skin sensitisation - 0.8184 81.84%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.5772 57.72%
Acute Oral Toxicity (c) III 0.7354 73.54%
Estrogen receptor binding + 0.7814 78.14%
Androgen receptor binding + 0.6146 61.46%
Thyroid receptor binding + 0.5384 53.84%
Glucocorticoid receptor binding + 0.7152 71.52%
Aromatase binding + 0.5983 59.83%
PPAR gamma + 0.7800 78.00%
Honey bee toxicity - 0.5737 57.37%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8895 88.95%

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 96.88% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.84% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 92.01% 94.73%
CHEMBL2581 P07339 Cathepsin D 90.46% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.46% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.10% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.15% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.82% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.11% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.18% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.10% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.13% 94.33%

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.
Viburnum orientale

Cross-Links

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PubChem 162903211
LOTUS LTS0208903
wikiData Q104916127