Neemfruitin A
PubChem CID: 49864006
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| Compound Synonyms | NEEMFRUITIN A, ((1S,5R,7R,8R,9R,10R,13S,17S)-1-acetyloxy-17-((3R)-5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta(a)phenanthren-7-yl) acetate, [(1S,5R,7R,8R,9R,10R,13S,17S)-1-acetyloxy-17-[(3R)-5-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate, CHEMBL1214757 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,5R,7R,8R,9R,10R,13S,17S)-1-acetyloxy-17-[(3R)-5-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DENYEIJQEJNMOG-CLFBBFECSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.459 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.886 |
| Compound Name | Neemfruitin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.422385000000002 |
| Inchi | InChI=1S/C30H44O7/c1-16(31)36-24-13-22-27(3,4)23(33)14-25(37-17(2)32)30(22,7)21-10-11-28(5)19(18-12-26(34)35-15-18)8-9-20(28)29(21,24)6/h9,18-19,21-22,24-26,34H,8,10-15H2,1-7H3/t18-,19-,21-,22-,24+,25-,26?,28-,29-,30+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@H]5CC(OC5)O)C)([C@H](CC(=O)C2(C)C)OC(=O)C)C |
| Nring | 5.0 |
| 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