PlantaeDB Logo
Login Sign-up

[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate

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 9ccdb439-ae9f-4ff0-8540-5fd0d827730f
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate
SMILES (Canonical) CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)C(C)O)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)COC(=O)C(C)C(C)O)O)O)C)OC5C(C(C(C(O5)C)OC(=O)C(=CC)C)O)O
SMILES (Isomeric) CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2OC(=O)[C@H](C)[C@H](C)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O1)C)O)O)COC(=O)[C@H](C)[C@H](C)O)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)OC(=O)/C(=C/C)/C)O)O
InChI InChI=1S/C55H92O24/c1-11-13-19-22-34-23-20-17-15-14-16-18-21-24-36(58)74-47-44(77-52-42(64)41(63)43(32(9)70-52)75-49(65)26(3)12-2)33(10)71-55(48(47)76-51(67)28(5)30(7)57)79-46-40(62)38(60)35(25-68-50(66)27(4)29(6)56)73-54(46)78-45-39(61)37(59)31(8)69-53(45)72-34/h12,27-35,37-48,52-57,59-64H,11,13-25H2,1-10H3/b26-12+/t27-,28-,29+,30+,31-,32-,33+,34+,35-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47-,48-,52+,53+,54+,55+/m1/s1
InChI Key ZLVCYXFBCYGUPD-PXWZGZGQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C55H92O24
Molecular Weight 1137.30 g/mol
Exact Mass 1136.59785380 g/mol
Topological Polar Surface Area (TPSA) 341.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 2.04
H-Bond Acceptor 24
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,3R,4S,5S,6R,8S,10R,11S,12S,13R,15R,17S,29R,30S,31S,33R)-30-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-33-[(2R,3S)-3-hydroxy-2-methylbutanoyl]oxy-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-6-yl]methyl (2R,3S)-3-hydroxy-2-methylbutanoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7983 79.83%
Caco-2 - 0.8667 86.67%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8701 87.01%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8127 81.27%
OATP1B3 inhibitior + 0.8395 83.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9735 97.35%
P-glycoprotein inhibitior + 0.7399 73.99%
P-glycoprotein substrate + 0.7177 71.77%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8993 89.93%
CYP3A4 inhibition - 0.6815 68.15%
CYP2C9 inhibition - 0.8892 88.92%
CYP2C19 inhibition - 0.7774 77.74%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition - 0.7834 78.34%
CYP2C8 inhibition + 0.6719 67.19%
CYP inhibitory promiscuity - 0.9293 92.93%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6911 69.11%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis - 0.7122 71.22%
Human Ether-a-go-go-Related Gene inhibition + 0.7279 72.79%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5592 55.92%
skin sensitisation - 0.9151 91.51%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9533 95.33%
Acute Oral Toxicity (c) III 0.5717 57.17%
Estrogen receptor binding + 0.8370 83.70%
Androgen receptor binding + 0.5923 59.23%
Thyroid receptor binding + 0.5497 54.97%
Glucocorticoid receptor binding + 0.7597 75.97%
Aromatase binding + 0.5964 59.64%
PPAR gamma + 0.7842 78.42%
Honey bee toxicity - 0.7209 72.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9895 98.95%

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
CHEMBL2581 P07339 Cathepsin D 99.11% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.15% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.54% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.73% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.63% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.39% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.58% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.13% 99.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.99% 92.62%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.36% 83.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 90.53% 95.64%
CHEMBL340 P08684 Cytochrome P450 3A4 90.26% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 90.00% 94.73%
CHEMBL5957 P21589 5'-nucleotidase 89.94% 97.78%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.88% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.82% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.58% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 88.15% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.28% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.90% 93.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.41% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.39% 90.71%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.36% 97.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.24% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.70% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.33% 90.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.05% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.90% 94.45%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.49% 89.34%
CHEMBL4072 P07858 Cathepsin B 83.47% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.78% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.61% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.37% 95.56%
CHEMBL1968 P07099 Epoxide hydrolase 1 82.07% 98.57%
CHEMBL2514 O95665 Neurotensin receptor 2 81.62% 100.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.54% 96.37%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.91% 82.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.57% 80.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.01% 89.50%

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.
Ipomoea orizabensis

Cross-Links

Top
PubChem 162973335
LOTUS LTS0156170
wikiData Q105379213