Paracentrone
PubChem CID: 11733274
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| Compound Synonyms | Paracentrone, (3S,5R,6R)-3,5-Dihydroxy-6,7-didehydro-5,6,7',8'-tetrahydro-7'-apo-beta-caroten-8'-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Xlogp | 6.7 |
| Molecular Formula | C31H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBFXUHLRCRLMIU-CQGPZTBISA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -4.863 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.094 |
| Compound Name | Paracentrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -6.414178800000002 |
| Inchi | InChI=1S/C31H42O3/c1-23(13-9-10-14-24(2)17-12-18-26(4)27(5)32)15-11-16-25(3)19-20-29-30(6,7)21-28(33)22-31(29,8)34/h9-19,28,33-34H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,23-13+,24-14+,25-16+,26-18+/t20?,28-,31+/m0/s1 |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C)/C=C/C=C(\C)/C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Source_db:cmaup_ingredients