isoadenolin A
PubChem CID: 70697975
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| Compound Synonyms | isoadenolin A, CHEBI:67652, Q27136123 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5R,7R,8S,9R,13R,14S,15R)-3,7,13-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-14-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C22H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJFSBZATPUTEOM-RQCRFNMZSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 2.0 |
| Compound Name | isoadenolin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 406.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7573450000000004 |
| Inchi | InChI=1S/C22H30O7/c1-9-11-8-12(24)13-20-7-5-6-19(3,4)14(20)17(27-10(2)23)22(26)21(13,15(9)25)16(11)28-18(20)29-22/h11-18,24-26H,1,5-8H2,2-4H3/t11-,12+,13+,14-,15-,16-,17+,18?,20-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@@]3(CCCC2(C)C)[C@@H]4[C@H](C[C@H]5[C@@H]6[C@@]4([C@]1(OC3O6)O)[C@@H](C5=C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Adenolomus (Plant) Rel Props:Source_db:cmaup_ingredients