Kallolide A
PubChem CID: 394352
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| Compound Synonyms | kallolide A, (2R,3R,9S,10S)-10-hydroxy-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, (2R,3R,9S,10S)-10-hydroxy-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, NSC697736, CHEMBL480278, SCHEMBL1029021, NSC-697736, 99528-59-3, NCI60_034894 |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,9S,10S)-10-hydroxy-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 | 4.0 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FUKVJHCKIJOHPW-RANZSIQMSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.559 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.458 |
| Compound Name | Kallolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.424596266666667 |
| Inchi | InChI=1S/C20H24O4/c1-10(2)14-7-6-13-9-16(24-20(13)22)17(11(3)4)15-8-12(5)19(23-15)18(14)21/h8-9,14,16-18,21H,1,3,6-7H2,2,4-5H3/t14-,16+,17-,18-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H](CCC3=C[C@H]([C@H](C(=C1)O2)C(=C)C)OC3=O)C(=C)C)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