This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

[3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium

PubChem CID: 102376947

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Prediction Swissadme 0.0
Topological Polar Surface Area 533.0
Hydrogen Bond Donor Count 18.0
Inchi Key UXHLNFXNEDCGLZ-NCRYUWCTSA-O
Fcsp3 0.32
Rotatable Bond Count 29.0
Heavy Atom Count 110.0
Compound Name [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
Prediction Hob Swissadme 0.0
Exact Mass 1535.41
Formal Charge 1.0
Monoisotopic Mass 1535.41
Isotope Atom Count 0.0
Molecular Complexity 3260.0
Hydrogen Bond Acceptor Count 34.0
Molecular Weight 1536.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 20.0
Iupac Name [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 4.0
Prediction Hob 0.0
Esol -8.007208909090917
Inchi InChI=1S/C75H74O35/c76-39-13-1-34(2-14-39)9-21-54(81)98-30-50-59(86)63(90)67(94)72(107-50)102-43-27-45(80)44-29-49(106-75-70(97)66(93)62(89)53(110-75)33-101-57(84)24-12-37-7-19-42(79)20-8-37)71(103-46(44)28-43)38-25-47(104-73-68(95)64(91)60(87)51(108-73)31-99-55(82)22-10-35-3-15-40(77)16-4-35)58(85)48(26-38)105-74-69(96)65(92)61(88)52(109-74)32-100-56(83)23-11-36-5-17-41(78)18-6-36/h1-29,50-53,59-70,72-79,85-97H,30-33H2/p+1/t50-,51-,52-,53-,59-,60-,61-,62-,63+,64+,65+,66+,67-,68-,69-,70-,72-,73-,74-,75-/m1/s1
Smiles C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C=CC9=CC=C(C=C9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C=CC1=CC=C(C=C1)O)O)O)O)O)O)O)O
Xlogp 0.5
Defined Bond Stereocenter Count 0.0
Molecular Formula C75H75O35+

  • 1. Outgoing r'ship FOUND_IN to/from Dianella Nigra (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home