Isoadenolin E, (rel)-
PubChem CID: 70697938
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| Compound Synonyms | Isoadenolin E, (rel)-, CHEBI:67656, Q27136127 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,3S,5R,7R,8R,9R,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C21H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MQFOWMSWYZXMPL-JXMVGPHCSA-N |
| Fcsp3 | 0.9047619047619048 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Isoadenolin E, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.215 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 396.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1124760000000005 |
| Inchi | InChI=1S/C21H32O7/c1-9-10-8-11(22)12-19-7-5-6-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(12,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,15-,16+,17+,19-,20+,21+/m1/s1 |
| Smiles | CC1(CCC[C@]23[C@@H]1[C@@H]([C@@]([C@]45[C@H]2[C@H](C[C@@H]([C@H]4O)C(=C)[C@H]5O)O)(O[C@@H]3OC)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients