PlantaeDB Logo
Login Sign-up

[(2R,3R,5R,7S,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9Z,11E,13E)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-4,4,8-trimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate

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 1d2532f1-33f4-46ef-ac03-344757a11579
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name [(2R,3R,5R,7S,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9Z,11E,13E)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-4,4,8-trimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate
SMILES (Canonical) CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC(=O)N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CC(C)NC(=O)C(C(C(COC)N(C)C)O)O)OC4C(C(C(C(O4)C)OC)OC)OC
SMILES (Isomeric) C[C@H]1[C@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C\C=C\C(=C\C(=O)N)\C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)C[C@@H](C)NC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC)OC)OC
InChI InChI=1S/C60H101N4O20P/c1-32(25-47(61)66)21-19-22-33(2)34(3)26-35(4)48(67)38(7)43(65)28-45(75-15)52-55(84-85(71,72)73)59(10,11)60(83-52)29-46(81-58-54(78-18)53(77-17)51(76-16)40(9)80-58)39(8)44(82-60)24-20-23-41-30-79-57(63-41)36(5)27-37(6)62-56(70)50(69)49(68)42(31-74-14)64(12)13/h19-23,25-26,30,35-40,42-46,48-55,58,65,67-69H,24,27-29,31H2,1-18H3,(H2,61,66)(H,62,70)(H2,71,72,73)/b21-19+,23-20+,32-25+,33-22-,34-26+/t35-,36+,37-,38+,39-,40+,42+,43+,44+,45+,46+,48-,49+,50+,51+,52-,53-,54-,55+,58+,60-/m1/s1
InChI Key YTSZONUMWPRLEY-KHZBYRAHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H101N4O20P
Molecular Weight 1229.40 g/mol
Exact Mass 1228.67467862 g/mol
Topological Polar Surface Area (TPSA) 332.00 Ų
XlogP 1.90

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3R,5R,7S,8S,9S)-2-[(1S,3S,4S,5R,6R,7E,9Z,11E,13E)-15-amino-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-15-oxopentadeca-7,9,11,13-tetraenyl]-9-[(E)-3-[2-[(2S,4R)-4-[[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino]pentan-2-yl]-1,3-oxazol-4-yl]prop-2-enyl]-4,4,8-trimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-1,10-dioxaspiro[4.5]decan-3-yl] dihydrogen phosphate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 98.96% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.78% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.59% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 92.17% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.52% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.40% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.85% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.52% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.38% 96.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 89.10% 88.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.58% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 88.37% 92.97%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.07% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.86% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.76% 89.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 86.59% 97.56%
CHEMBL2885 P07451 Carbonic anhydrase III 86.56% 87.45%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.40% 97.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.26% 95.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.98% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.41% 85.14%
CHEMBL3891 P07384 Calpain 1 81.35% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.19% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.92% 91.24%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.77% 92.29%
CHEMBL1870 P28702 Retinoid X receptor beta 80.62% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.21% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.02% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.00% 91.07%

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.
There are no matching plants.

Cross-Links

Top
PubChem 10796432
LOTUS LTS0018911
wikiData Q105361951