momordine I
PubChem CID: 44202126
Connections displayed (default: 10).
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| Compound Synonyms | momordine I, MLS002473276, 95851-40-4, SMR001397364, beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl 3-O-alpha-L-arabinopyranosyl-, CHEMBL1608255, BDBM94059, cid_44202126, DTXSID501318461, NCGC00247510-01 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-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]-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT918, NPT74 |
| Xlogp | 4.6 |
| Molecular Formula | C41H64O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWYBGIDROCYPOE-UDXSKONJSA-N |
| Fcsp3 | 0.902439024390244 |
| Logs | -3.676 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.145 |
| Compound Name | momordine I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.435 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 764.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.090990000000004 |
| Inchi | InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)30(28(45)31(54-34)32(47)48)53-33-27(44)26(43)22(42)19-51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)/t21-,22-,23-,24+,25-,26-,27+,28-,29+,30-,31-,33-,34+,38-,39+,40+,41-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Armata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Algida (Plant) Rel Props:Source_db:cmaup_ingredients