Neemfruitin B
PubChem CID: 46919586
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| Compound Synonyms | NEEMFRUITIN B, ((2R,3S,5R)-5-((2S)-3,3-dimethyloxiran-2-yl)-3-((5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-17-yl)oxolan-2-yl) acetate, [(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate, CHEMBL1214758 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(5R,7R,8R,9R,10R,13S,17S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C32H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMCMUDYVTGMGFJ-BUPBKBOZSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.813 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.626 |
| Compound Name | Neemfruitin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 526.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.155426800000002 |
| Inchi | InChI=1S/C32H46O6/c1-17(33)36-27-18(15-20(37-27)26-29(4,5)38-26)19-9-10-21-30(19,6)13-11-22-31(7)14-12-24(34)28(2,3)23(31)16-25(35)32(21,22)8/h10,12,14,18-20,22-23,25-27,35H,9,11,13,15-16H2,1-8H3/t18-,19-,20+,22+,23-,25+,26-,27-,30-,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](C[C@@H](O1)[C@H]2C(O2)(C)C)[C@@H]3CC=C4[C@]3(CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(C=CC(=O)C6(C)C)C)O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all