[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).
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| Topological Polar Surface Area | 533.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 110.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3260.0 |
| Database Name | cmaup_ingredients;pubchem |
| 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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Is Pains | False |
| Molecular Formula | C75H75O35+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | UXHLNFXNEDCGLZ-NCRYUWCTSA-O |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 29.0 |
| 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 |
| Brenk Violation | True |
| Monoisotopic Mass | 1535.41 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1536.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 4.0 |
| 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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Nigra (Plant) Rel Props:Source_db:cmaup_ingredients