Fruticoside B
PubChem CID: 53355689
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| Compound Synonyms | Fruticoside B, CHEBI:67585, CHEMBL1782591, DTXSID901145802, Q27136053, (2alpha,3beta,4alpha,5alpha)-2,3-dihydroxy-4-methylergosta-7,24(28)-dien-21-oic acid, 4alpha-methyl-2alpha,3beta-dihydroxy-5alpha-ergost-7,24(28)-dien-21-oic acid, 1289417-61-3, Ergosta-7,24(28)-dien-21-oic acid, 2,3-dihydroxy-4-methyl-, (2I+/-,3I(2),4I+/-,5I+/-)- |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-2-[(2R,3R,4S,5S,9R,10S,13R,14R,17R)-2,3-dihydroxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C29H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYCQAFSTPBCSLH-GDMQXADVSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.861 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.979 |
| Compound Name | Fruticoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.307234600000002 |
| Inchi | InChI=1S/C29H46O4/c1-16(2)17(3)7-8-20(27(32)33)23-12-11-22-19-9-10-21-18(4)26(31)25(30)15-29(21,6)24(19)13-14-28(22,23)5/h9,16,18,20-26,30-31H,3,7-8,10-15H2,1-2,4-6H3,(H,32,33)/t18-,20+,21-,22-,23+,24-,25+,26+,28-,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O)O)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all