Symplocososide P
PubChem CID: 16099391
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| Compound Synonyms | SYMPLOCOSOSIDE P, CHEMBL502899, 918300-73-9 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2450.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-benzoyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C61H90O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KVGBTCLZIJIZOM-SQSZGAPHSA-N |
| Fcsp3 | 0.8032786885245902 |
| Logs | -3.515 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.917 |
| Compound Name | Symplocososide P |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1206.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1206.58 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1207.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.62501069411765 |
| Inchi | InChI=1S/C61H90O24/c1-11-27(2)51(75)85-49-48(84-52(76)29-15-13-12-14-16-29)56(4,5)23-31-30-17-18-35-58(8)21-20-36(57(6,7)34(58)19-22-59(35,9)60(30,10)46(71)47(72)61(31,49)26-64)80-55-45(83-54-41(70)39(68)37(66)32(24-62)78-54)43(77-28(3)65)42(44(82-55)50(73)74)81-53-40(69)38(67)33(25-63)79-53/h12-17,27,31-49,53-55,62-64,66-72H,11,18-26H2,1-10H3,(H,73,74)/t27?,31-,32+,33-,34-,35+,36-,37+,38-,39-,40+,41+,42-,43-,44-,45+,46-,47+,48-,49-,53-,54-,55+,58-,59+,60-,61-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)C9=CC=CC=C9 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all