Hyperinol A
PubChem CID: 16081994
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| Compound Synonyms | hyperinol A, CHEBI:66054, 3beta-hydroxy-20(30)-taraxastene-28,13beta-olide, (3beta,19alpha)-3-hydroxy-13,28-epoxyurs-20(30)-en-28-one, (1S,4S,5R,8R,10S,13R,14R,17S,18R,19S)-10-hydroxy-4,5,9,9,13,19-hexamethyl-20-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one, (1S,4S,5R,8R,10S,13R,14R,17S,18R,19S)-10-hydroxy-4,5,9,9,13,19-hexamethyl-20-methylidene-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosan-23-one, 3b-Hydroxy-20(30)-taraxastene-28,13b-olide, Q27134565, 915092-58-9 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R,19S)-10-hydroxy-4,5,9,9,13,19-hexamethyl-20-methylidene-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQOAWWBALMIYHN-DVOQMTHLSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.524 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.644 |
| Compound Name | Hyperinol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.842309000000002 |
| Inchi | InChI=1S/C30H46O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h19-23,31H,1,8-17H2,2-7H3/t19-,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@]3(CCC1=C)CC[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)OC3=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Pannosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cirsium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dipentodon Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Hypericum Oblongifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pericome Caudata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Lanceifolium (Plant) Rel Props:Source_db:cmaup_ingredients