Aescigenin
PubChem CID: 44144285
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| Compound Synonyms | Aescigenin, MLS002473283, HMS2213H07, SMR001397371 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,4R,8S,9S,12R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.03,16.04,13.07,12.017,22]tricos-15-ene-9,21-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNFFTNDQZFXWHS-BMTSQQSWSA-N |
| Fcsp3 | 0.9333333333333332 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Aescigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8627958000000024 |
| Inchi | InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19?,20?,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H]([C@](C1CC[C@@]3(C2CC=C4[C@]3(C[C@@H]5[C@@]6([C@H]4CC([C@@H]([C@@H]6O)O5)(C)C)CO)C)C)(C)CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Turbinata (Plant) Rel Props:Source_db:cmaup_ingredients