Phytolaccoside D
PubChem CID: 73157052
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| Compound Synonyms | Phytolaccoside D |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 57.0 |
| Description | Isolated from Phytolacca americana (pokeberry). Phytolaccoside D is found in fruits and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C42H66O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMDFCFOQBAHNPV-UHFFFAOYSA-N |
| Fcsp3 | 0.9047619047619048 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Phytolaccoside D |
| Compound Name | Phytolaccoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.44 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 810.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 811.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.408045000000002 |
| Inchi | InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients