Bunkankasaponin F
PubChem CID: 66552846
Connections displayed (default: 10).
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| Compound Synonyms | bunkankasaponin F, CHEMBL2058433 |
|---|---|
| Topological Polar Surface Area | 354.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 83.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis[[(Z)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C60H92O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUGSFZKDDNLHSO-ODXRRWNRSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.189 |
| Rotatable Bond Count | 17.0 |
| Logd | 2.072 |
| Compound Name | Bunkankasaponin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1180.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1180.6 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1181.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -9.016112600000001 |
| Inchi | InChI=1S/C60H92O23/c1-14-26(3)50(73)79-43-28(5)75-53(42(70)44(43)80-51(74)27(4)15-2)83-47-48(76-29(6)63)60(25-62)31(22-55(47,7)8)30-16-17-34-57(11)20-19-36(56(9,10)33(57)18-21-58(34,12)59(30,13)23-35(60)64)78-54-46(40(68)39(67)45(81-54)49(71)72)82-52-41(69)38(66)37(65)32(24-61)77-52/h14-16,28,31-48,52-54,61-62,64-70H,17-25H2,1-13H3,(H,71,72)/b26-14-,27-15-/t28-,31+,32-,33+,34-,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45+,46-,47+,48+,52+,53+,54-,57+,58-,59-,60+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)/C(=C\C)/C)O)O[C@H]2[C@@H]([C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]3CC2(C)C)C)O)CO)OC(=O)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sorbaria Sorbifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Xanthoceras Sorbifolia (Plant) Rel Props:Source_db:npass_chem_all