Isomorellinol
PubChem CID: 16078250
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| Compound Synonyms | Isomorellinol, CHEMBL3809642, hydroxy-[(E)-4-hydroxy-3-methyl-but-2-enyl]-tetramethyl-(3-methylbut-2-enyl)[?]dione, 19-((2E)-4-Hydroxy-3-methylbut-2-enyl)(19S,1R,2R,17R)-12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.0<2,15>.0<2,19>.0<4,13>.0<6,11>]docosa-4(13),5,9,11,15-pentaene-14,18-dione |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,17R,19S)-12-hydroxy-19-[(E)-4-hydroxy-3-methylbut-2-enyl]-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C33H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWZMGTSPGQXAAP-VHRVKJKHSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -4.396 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.622 |
| Compound Name | Isomorellinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.431192000000002 |
| Inchi | InChI=1S/C33H38O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,19,23,34-35H,9,13,15-16H2,1-7H3/b18-10+/t19-,23?,32+,33-/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@]45C6C[C@H](C=C4C3=O)C(=O)[C@]5(OC6(C)C)C/C=C(\C)/CO)O)C=CC(O2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients