[(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] 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: 162897815
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 | [(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] 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 | 1.2 |
| Molecular Formula | C54H42O36 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCCKFMMFFUTAKO-IWLHOOGLSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.603 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.559 |
| Compound Name | [(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] 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 | -8.086742800000003 |
| Inchi | InChI=1S/C54H42O36/c55-8-23-35(69)43-45(87-50(79)13-5-19(60)32(66)39(73)27(13)25-11(48(77)85-43)3-17(58)30(64)37(25)71)53(83-23)89-47(76)10-1-16(57)29(63)22(2-10)82-42-15(7-21(62)34(68)41(42)75)52(81)90-54-46-44(36(70)24(9-56)84-54)86-49(78)12-4-18(59)31(65)38(72)26(12)28-14(51(80)88-46)6-20(61)33(67)40(28)74/h1-7,23-24,35-36,43-46,53-75H,8-9H2/t23-,24-,35-,36-,43+,44+,45-,46-,53-,54-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)OC2=C(C(=C(C=C2C(=O)O[C@@H]3[C@H]4[C@H]([C@@H]([C@H](O3)CO)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O4)O)O)O)O)O)O)O)O)O)C(=O)O[C@@H]7[C@H]8[C@H]([C@@H]([C@H](O7)CO)O)OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)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