Kallosin A
PubChem CID: 10980852
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| Compound Synonyms | Kallosin A, (2R,3R,9S,10S,11S)-10-Hydroxy-11-methyl-2,9-bis(prop-1-en-2-yl)-4,13-dioxatricyclo[9.2.1.13,6]pentadeca-1(14),6(15)-diene-5,12-dione, (2R,3R,9S,10S,11S)-10-hydroxy-11-methyl-2,9-bis(prop-1-en-2-yl)-4,13-dioxatricyclo(9.2.1.13,6)pentadeca-1(14),6(15)-diene-5,12-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R,9S,10S,11S)-10-hydroxy-11-methyl-2,9-bis(prop-1-en-2-yl)-4,13-dioxatricyclo[9.2.1.13,6]pentadeca-1(14),6(15)-diene-5,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QFEYDWNEIMUBOK-YTRSDULBSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.774 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.319 |
| Compound Name | Kallosin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0105234 |
| Inchi | InChI=1S/C20H24O5/c1-10(2)13-7-6-12-8-14(24-18(12)22)16(11(3)4)15-9-20(5,17(13)21)19(23)25-15/h8-9,13-14,16-17,21H,1,3,6-7H2,2,4-5H3/t13-,14+,16+,17-,20-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CCC2=C[C@H]([C@H](C3=C[C@@]([C@H]1O)(C(=O)O3)C)C(=C)C)OC2=O |
| 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