methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

PubChem CID: 16099400

Connections displayed (default: 10).

Loading graph...

ℹ️ Click here to know more about the properties

Compound Synonyms	CHEMBL505078
Topological Polar Surface Area	380.0
Hydrogen Bond Donor Count	13.0
Heavy Atom Count	79.0
Isotope Atom Count	0.0
Molecular Complexity	2220.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	28.0
Iupac Name	methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob	0.0
Xlogp	1.5
Molecular Formula	C55H88O24
Prediction Swissadme	0.0
Inchi Key	DQGMAYONHHBQRD-MYCAWPNHSA-N
Fcsp3	0.9272727272727272
Logs	-3.065
Rotatable Bond Count	14.0
Logd	1.955
Compound Name	methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
Prediction Hob Swissadme	0.0
Exact Mass	1132.57
Formal Charge	0.0
Monoisotopic Mass	1132.57
Hydrogen Bond Acceptor Count	24.0
Molecular Weight	1133.3
Covalent Unit Count	1.0
Total Atom Stereocenter Count	28.0
Total Bond Stereocenter Count	0.0
Esol	-6.868467000000007
Inchi	InChI=1S/C55H88O24/c1-50(2)15-17-55(49(70)79-47-39(67)36(64)33(61)27(22-58)74-47)18-16-53(6)23(24(55)19-50)9-10-29-52(5)13-12-30(51(3,4)28(52)11-14-54(29,53)7)75-48-43(78-46-38(66)35(63)32(60)26(21-57)73-46)41(40(68)42(77-48)44(69)71-8)76-45-37(65)34(62)31(59)25(20-56)72-45/h9,24-43,45-48,56-68H,10-22H2,1-8H3/t24-,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,45-,46-,47-,48+,52-,53+,54+,55-/m0/s1
Smiles	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Nring	9.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Althaea Officinalis (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Althea Officinalis (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Anchusa Officinalis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Angelica Officinalis (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Arctotheca Calendula (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Asparagus Officinalis (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Avcennia Officinalis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Avicennia Officinalis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Betonica Officinalis (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Bistorta Officinalis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Boraga Officinalis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Borago Officinalis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Breynia Officinalis (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Buddleja Officinalis (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Calendula Arvensis (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Calendula Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
17. Outgoing r'ship FOUND_IN to/from Cinchona Officinalis (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cochlearia Officinalis (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cornus Officinalis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Cubela Officinalis (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Euodia Officinalis (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Euphrasia Officinalis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Evodia Rutaecarpa (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Fumaria Officinalis (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Galega Officinalis (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Galipea Officinalis (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Gratiola Officinalis (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Gynochthodes Officinalis (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Hyssopus Officinalis (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Kopsia Officinalis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Laricifomes Officinalis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Lavandula Officinalis (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Magnolia Officinalis (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Mandragora Officinalis (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Melilotus Officinalis (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Melissa Officinalis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Myristica Officinalis (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Nauclea Officinalis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Paeonia Officinalis (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Petasites Officinalis (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Pimenta Officinalis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Pothos Officinalis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Pterocarpus Officinalis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Rosmarinus Officinalis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Salvia Officinalis (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Saponaria Officinalis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Sassafras Officinalis (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Scindapsus Officinalis (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Styrax Officinalis (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Valeriana Officinalis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Verbena Officinalis (Plant) Rel Props:Reference:

Back to Browse Back to Home

GRAYU Website

Grayu

Graph

Phytochemical Properties

Associated Connections 52

Plant Connections 52