[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

PubChem CID: 21576263

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL449533
Topological Polar Surface Area	397.0
Hydrogen Bond Donor Count	13.0
Heavy Atom Count	76.0
Isotope Atom Count	0.0
Molecular Complexity	2060.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	15.0
Iupac Name	[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob	0.0
Xlogp	1.9
Molecular Formula	C51H52O25
Prediction Swissadme	0.0
Inchi Key	AKRDWVANSITQAB-PQBOTPEASA-N
Fcsp3	0.3529411764705882
Logs	-4.804
Rotatable Bond Count	16.0
Logd	1.389
Compound Name	[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme	0.0
Exact Mass	1064.28
Formal Charge	0.0
Monoisotopic Mass	1064.28
Hydrogen Bond Acceptor Count	25.0
Molecular Weight	1064.9
Covalent Unit Count	1.0
Total Atom Stereocenter Count	15.0
Total Bond Stereocenter Count	2.0
Esol	-6.472033978947372
Inchi	InChI=1S/C51H52O25/c1-20-37(61)40(64)42(66)49(69-20)68-19-33-38(62)46(74-35(60)13-6-22-3-9-25(52)10-4-22)48(76-50-43(67)41(65)44(21(2)70-50)73-34(59)14-7-23-5-11-27(54)29(56)15-23)51(72-33)75-47-39(63)36-31(58)17-26(53)18-32(36)71-45(47)24-8-12-28(55)30(57)16-24/h3-18,20-21,33,37-38,40-44,46,48-58,61-62,64-67H,19H2,1-2H3/b13-6+,14-7+/t20-,21-,33+,37-,38-,40+,41-,42+,43+,44-,46-,48+,49+,50-,51-/m0/s1
Smiles	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)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)O)O)OC(=O)/C=C/C8=CC=C(C=C8)O)O)O)O)O
Nring	8.0
Defined Bond Stereocenter Count	2.0

1. Outgoing r'ship FOUND_IN to/from Actaea Racemosa (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Adina Cordifolia (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Adina Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
4. Outgoing r'ship FOUND_IN to/from Adina Rubescens (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Adina Sessilifolia (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Adina Trichotoma (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Aralia Racemosa (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Atalantia Racemosa (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Atuna Racemosa (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Barringtonia Racemosa (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Bauhima Racemosa (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Bauhinia Racemosa (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Caulerpa Racemosa (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Cimicifuga Racemosa (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Corydalis Racemosa (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Cosmostigma Racemosa (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Cussonia Racemosa (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cyclea Racemosa (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Danae Racemosa (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Daphnopsis Racemosa (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Endosamara Racemosa (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Euploca Racemosa (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Ficus Racemosa (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Inula Racemosa (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Laguncularia Racemosa (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Limnophila Racemosa (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Lumnitzera Racemosa (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Mesua Racemosa (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Milletia Racemosa (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Millettia Racemosa (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Pimenta Racemosa (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Sinoadina Racemosa (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Symplocos Racemosa (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Tiliacora Racemosa (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 34

Plant Connections 34