2-[[(10R,11S,12R,13R,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 162898418
Connections displayed (default: 10).
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| Topological Polar Surface Area | 587.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 90.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[[(10R,11S,12R,13R,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C55H34O35 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BIYPYXJXGSXGNF-GOLJCBCASA-N |
| Fcsp3 | 0.109090909090909 |
| Logs | -5.25 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.905 |
| Compound Name | 2-[[(10R,11S,12R,13R,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1254.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1254.09 |
| Hydrogen Bond Acceptor Count | 35.0 |
| Molecular Weight | 1254.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.352942622222225 |
| Inchi | InChI=1S/C55H34O35/c56-17-1-10(2-18(57)30(17)62)49(75)89-46-43-25(9-82-50(76)11-3-19(58)31(63)37(69)26(11)27-13(52(78)86-43)7-23(35(67)38(27)70)83-41-15(48(73)74)5-20(59)32(64)39(41)71)85-55(81)47(46)90-54(80)16-6-21(60)33(65)40(72)42(16)84-24-8-14-29-28-12(51(77)88-45(29)36(24)68)4-22(61)34(66)44(28)87-53(14)79/h1-8,25,43,46-47,55-72,81H,9H2,(H,73,74)/t25-,43-,46+,47-,55-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)OC1=C(C(=C(C=C1C(=O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients