[(10S,11S,12R,13S,15S)-11-acetyloxy-13-[2-[5-[[(10R,11S,12R,13R,15S)-3,4,5,11,13,21,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-(2,3,4-trihydroxyphenyl)benzoate
PubChem CID: 162932607
Connections displayed (default: 10).
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| Topological Polar Surface Area | 724.0 |
|---|---|
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(10S,11S,12R,13S,15S)-11-acetyloxy-13-[2-[5-[[(10R,11S,12R,13R,15S)-3,4,5,11,13,21,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-(2,3,4-trihydroxyphenyl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C69H52O43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FOYAPBHGYYSSGD-CIJNQFIUSA-N |
| Fcsp3 | 0.1884057971014492 |
| Logs | -5.427 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.643 |
| Compound Name | [(10S,11S,12R,13S,15S)-11-acetyloxy-13-[2-[5-[[(10R,11S,12R,13R,15S)-3,4,5,11,13,21,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20,22-hexaen-12-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-(2,3,4-trihydroxyphenyl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1568.19 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1568.19 |
| Hydrogen Bond Acceptor Count | 43.0 |
| Molecular Weight | 1569.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.694261257142859 |
| Inchi | InChI=1S/C69H52O43/c1-15(70)104-59-57-35(14-103-63(96)21-9-29(76)46(85)51(90)39(21)40-23(66(99)109-57)11-31(78)47(86)52(40)91)107-69(60(59)111-64(97)20-8-28(75)44(83)49(88)36(20)18-2-3-25(72)43(82)41(18)80)112-67(100)24-12-32(79)48(87)53(92)55(24)105-33-5-16(4-27(74)42(33)81)61(94)110-58-54(93)56-34(106-68(58)101)13-102-62(95)19-6-17(71)7-26(73)37(19)38-22(65(98)108-56)10-30(77)45(84)50(38)89/h2-12,34-35,54,56-60,68-69,71-93,101H,13-14H2,1H3/t34-,35-,54-,56-,57-,58+,59-,60+,68+,69-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2[C@H](COC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O2)O)O)O)O)O)O)O[C@H]([C@@H]1OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7OC8=CC(=CC(=C8O)O)C(=O)O[C@@H]9[C@H]([C@@H]1[C@H](COC(=O)C2=C(C(=CC(=C2)O)O)C2=C(C(=C(C=C2C(=O)O1)O)O)O)O[C@H]9O)O)O)O)O |
| Nring | 4.0 |
| 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