[(2R,3S,5R,6S)-2-[2-[5-[[(10S,11R,13S,14S,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxy-2-(2,3,4-trihydroxyphenyl)benzoate
PubChem CID: 163025696
Connections displayed (default: 10).
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| Topological Polar Surface Area | 584.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3S,5R,6S)-2-[2-[5-[[(10S,11R,13S,14S,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxy-2-(2,3,4-trihydroxyphenyl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C53H44O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BINTVXYUTGAVOB-GKFNQUMKSA-N |
| Fcsp3 | 0.2264150943396226 |
| Logs | -2.879 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.688 |
| Compound Name | [(2R,3S,5R,6S)-2-[2-[5-[[(10S,11R,13S,14S,15R)-3,4,5,14,19,20,21-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.3.1.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxy-2-(2,3,4-trihydroxyphenyl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1224.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.17 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1224.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9883930965517305 |
| Inchi | InChI=1S/C53H44O34/c54-10-27-20(57)9-26(81-48(76)15-6-22(59)36(67)40(71)29(15)13-1-2-19(56)35(66)31(13)62)52(82-27)87-51(79)18-8-24(61)38(69)43(74)44(18)80-25-4-12(3-21(58)34(25)65)47(75)86-53-46-45(39(70)28(11-55)83-53)84-50(78)17-5-14(32(63)42(73)33(17)64)30-16(49(77)85-46)7-23(60)37(68)41(30)72/h1-8,20,26-28,39,45-46,52-74H,9-11H2/t20-,26+,27+,28+,39+,45-,46+,52-,53-/m1/s1 |
| Smiles | C1[C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3)O)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O[C@@H]6[C@@H]7[C@@H]([C@H]([C@@H](O6)CO)O)OC(=O)C8=C(C(=C(C(=C8)C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)CO)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients