Shionone
PubChem CID: 12315507
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| Compound Synonyms | Shionone, 10376-48-4, Shionon, D:A-Friedo-18,19-secolup-19-en-3-one, UNII-BT0AMD31UB, BT0AMD31UB, SHIONONE [MI], (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-en-1-yl)hexadecahydrochrysen-2(1H)-one, CHEBI:63459, (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one, D-Homo-5.alpha.-androstan-17-one, 3.alpha.,5,8,17a.beta.-tetramethyl-3-(4-methyl-3-pentenyl)-, 2(1H)-CHRYSENONE, HEXADECAHYDRO-1,4B,6A,8,10A,12A-HEXAMETHYL-8-(4-METHYL-3-PENTEN-1-YL)-, (1R,4AS,4BS,6AS,8R,10AR,10BS,12AS)-, 2(1H)-CHRYSENONE, HEXADECAHYDRO-1,4B,6A,8,10A,12A-HEXAMETHYL-8-(4-METHYL-3-PENTENYL)-, (1R-(1.ALPHA.,4A.BETA.,4B.ALPHA.,6A.BETA.,8.BETA.,10A.ALPHA.,10B.BETA.,12A.ALPHA.))-, MFCD06799428, HY-N0829, AKOS030573546, FS73856, AC-35082, MS-27538, CS-0009860, C17966, Q27132632, 2(1H)-CHRYSENONE, HEXADECAHYDRO-1,4B,6A,8,10A,12A-HEXAMETHYL-8-(4-METHYL-3-PENTENYL)-, (1R-(1ALPHA,4ABETA,4BALPHA,6ABETA,8BETA,10AALPHA,10BBETA,12AALPHA))-, D-HOMO-5ALPHA-ANDROSTAN-17-ONE, 3ALPHA,5,8,17ABETA-TETRAMETHYL-3-(4-METHYL-3-PENTENYL)- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 10.0 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXPXUNQUXCHJLL-LZQQOHPBSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.291 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.455 |
| Compound Name | Shionone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.587719800000002 |
| Inchi | InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Tataricus (Plant) Rel Props:Source_db:cmaup_ingredients