Fruticoside G
PubChem CID: 54587064
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| Compound Synonyms | Fruticoside G, CHEBI:67590, (3beta,4alpha,5alpha,24Z)-3-[(6-deoxy-alpha-L-glucopyranosyl)oxy]-4-methylstigmasta-7,24(28)-diene-21-thioic S-acid, 4alpha-methyl-5alpha-stigmast-7,24(28)-diene-21-carbothioic acid-3beta-O-alpha-L-quinovopyranoside, (3beta,4alpha,5alpha,24Z)-3-((6-deoxy-alpha-L-glucopyranosyl)oxy)-4-methylstigmasta-7,24(28)-diene-21-thioic S-acid, (Z,2R)-5-propan-2-yl-2-((3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-3-((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)hept-5-enethioic S-acid, (Z,2R)-5-propan-2-yl-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enethioic S-acid, CHEMBL1782596, Q27136059, 4a-Methyl-5a-stigmast-7,24(28)-diene-21-carbothioate-3b-O-a-L-quinovopyranoside, 4a-Methyl-5a-stigmast-7,24(28)-diene-21-carbothioic acid-3b-O-a-L-quinovopyranoside, 4alpha-Methyl-5alpha-stigmast-7,24(28)-diene-21-carbothioate-3beta-O-alpha-L-quinovopyranoside |
|---|---|
| Topological Polar Surface Area | 97.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (Z,2R)-5-propan-2-yl-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-4,10,13-trimethyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enethioic S-acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C36H58O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUQOSBIEPMUBCQ-TVZJVHHSSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -4.994 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.304 |
| Compound Name | Fruticoside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.395 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.395 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 618.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.5593102000000005 |
| Inchi | InChI=1S/C36H58O6S/c1-8-22(19(2)3)9-10-24(33(40)43)27-14-13-26-23-11-12-25-20(4)29(42-34-32(39)31(38)30(37)21(5)41-34)16-18-35(25,6)28(23)15-17-36(26,27)7/h8,11,19-21,24-32,34,37-39H,9-10,12-18H2,1-7H3,(H,40,43)/b22-8-/t20-,21-,24+,25-,26-,27+,28-,29-,30-,31+,32-,34-,35-,36-/m0/s1 |
| Smiles | C/C=C(/CC[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C)C)C(=O)S)\C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all