[(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10R,11R,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 163188464
Connections displayed (default: 10).
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| Topological Polar Surface Area | 610.0 |
|---|---|
| Hydrogen Bond Donor Count | 21.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10R,11R,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C54H42O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIHLAOGROJGNJL-WLRITZLLSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.764 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.594 |
| Compound Name | [(10S,11R,12R,13R,15R)-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 2-[5-[[(10R,11R,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1266.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1266.15 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1266.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7999428000000055 |
| Inchi | InChI=1S/C54H42O36/c55-8-23-35(68)45-46(88-51(80)14-6-20(60)33(66)39(72)28(14)27-13(50(79)87-45)5-19(59)32(65)38(27)71)54(84-23)89-47(76)10-1-16(56)29(62)22(2-10)83-43-15(7-21(61)34(67)40(43)73)52(81)90-53-42(75)41(74)44-24(85-53)9-82-48(77)11-3-17(57)30(63)36(69)25(11)26-12(49(78)86-44)4-18(58)31(64)37(26)70/h1-7,23-24,35,41-42,44-46,53-75H,8-9H2/t23-,24-,35-,41-,42-,44-,45+,46-,53-,54-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3OC4=CC(=CC(=C4O)O)C(=O)O[C@@H]5[C@H]6[C@H]([C@@H]([C@H](O5)CO)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 10.0 |
| 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