Hyperinol B
PubChem CID: 16081995
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| Compound Synonyms | hyperinol B, CHEBI:66055, 3beta,22alpha-dihydroxy-20(30)-taraxastene-28,13beta-olide, (3beta,19alpha,22alpha)-3,22-dihydroxy-13,28-epoxyurs-20(30)-en-28-one, (1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,22S)-10,22-dihydroxy-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,22S)-10,22-dihydroxy-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,22a-Dihydroxy-20(30)-taraxastene-28,13b-olide, Q27134566, 915092-59-0 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,22S)-10,22-dihydroxy-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 | 5.7 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYROTRGSZYKHDK-WVDNJEOKSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.773 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.191 |
| Compound Name | Hyperinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.324102800000002 |
| Inchi | InChI=1S/C30H46O4/c1-17-16-22(32)29-15-14-28(7)27(6)12-8-19-25(3,4)21(31)10-11-26(19,5)20(27)9-13-30(28,34-24(29)33)23(29)18(17)2/h18-23,31-32H,1,8-16H2,2-7H3/t18-,19+,20-,21+,22+,23-,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@]3(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)[C@H](CC1=C)O |
| 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