(+)-Kallolide B
PubChem CID: 15760798
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-Kallolide B, SCHEMBL6619109, OZJOSKPBVCKFPC-ZMYBRWDISA-N |
|---|---|
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,9R)-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZJOSKPBVCKFPC-ZMYBRWDISA-N |
| Fcsp3 | 0.45 |
| Logs | -5.932 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.498 |
| Compound Name | (+)-Kallolide B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.144805365217391 |
| Inchi | InChI=1S/C20H24O3/c1-11(2)14-6-7-15-10-18(23-20(15)21)19(12(3)4)17-8-13(5)16(9-14)22-17/h8,10,14,18-19H,1,3,6-7,9H2,2,4-5H3/t14-,18-,19+/m1/s1 |
| Smiles | CC1=C2C[C@@H](CCC3=C[C@H]([C@H](C(=C1)O2)C(=C)C)OC3=O)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Poiretii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Sabina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients