Prosapogenin 2
PubChem CID: 44593481
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| Compound Synonyms | PROSAPOGENIN 2, (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4R,5S,6R)-3-acetamido-6-(((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxymethyl)-4,5-dihydroxyoxan-2-yl)oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, CHEMBL510532, acacic acid 3-O-(beta-D-xylopyranosyl-(1-2)-beta-D-fucopyranosyl-(1-6)-(beta-D-glucopyranosyl-(1-2))-beta-D-glucopyranosyl)-21-O-(6(S)-2-hydroxymethyl-6-methyl-6-O-(beta-D-quinovopyranosyl)-2,7-octadienoyl) ester |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C48H77NO18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KMDCNBWPSWPBOL-FDVVIYCCSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.585 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.36 |
| Compound Name | Prosapogenin 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 955.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 955.514 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 956.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.589824599999999 |
| Inchi | InChI=1S/C48H77NO18/c1-21(50)49-32-36(58)35(57)26(20-64-41-38(34(56)25(52)19-63-41)67-40-37(59)33(55)24(51)18-62-40)65-39(32)66-31-12-13-45(6)27(44(31,4)5)11-14-46(7)28(45)10-9-22-23-15-43(2,3)29(53)17-48(23,42(60)61)30(54)16-47(22,46)8/h9,23-41,51-59H,10-20H2,1-8H3,(H,49,50)(H,60,61)/t23-,24+,25-,26+,27-,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,45-,46+,47+,48+/m0/s1 |
| Smiles | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC([C@H](C6)O)(C)C)C(=O)O)O)C)C)C)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Concinna (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all