ent-16S,17-Dihydroxykauran-3-one
PubChem CID: 392471
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| Compound Synonyms | 16-Epiabbeokutone, ent-16S,17-Dihydroxykauran-3-one, 135683-73-7, NSC 692967, NSC692967, Kauran-3-one, 16,17-dihydroxy-, (16alpha)-, Ent-16, A,17-dihydroxykauran-3-one, (1S,4S,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one, 16,17-dihydroxykauran-3-one, hydroxy-(hydroxymethyl)-trimethyl-[?]one, ent-3-Oxokaurane-16,17-dio, DTXSID20929108, 14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one, HY-N1596, AKOS032948580, ent-16(S),17-Dihydroxykauran-3-one, NSC-692967, DA-59882, CS-0017245, Kauran-3-one, 16,17-dihydroxy-, (16.alpha.)-, (1S,4S,9S,10R,13R,14S)-14-HYDROXY-14-(HYDROXYMETHYL)-5,5,9-TRIMETHYLTETRACYCLO[11.2.1.0(1),(1)?.0?,?]HEXADECAN-6-ONE, 1H-2,10a-Ethanophenanthrene, kauran-3-one deriv., 16-Epiabbeokutone, 3-Oxo-ent-kaurane-16,17-diol, Ent-16,17-dihydroxykauran-3-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPDUJZZNNBJFAB-XYYNDNLRSA-N |
| Fcsp3 | 0.95 |
| Logs | -1.879 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.471 |
| Compound Name | ent-16S,17-Dihydroxykauran-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6761326000000007 |
| Inchi | InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20-/m1/s1 |
| Smiles | C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alangium Ridleyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Boswellia Carterii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Frasera Caroliniensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Helichrysum Nitens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Pseudoscleropodium Purum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Senecio Nemorensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Sorbus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Teucrium Nuchense (Plant) Rel Props:Source_db:cmaup_ingredients