Heyneanone B
PubChem CID: 71578637
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| Compound Synonyms | Heyneanone B, CHEMBL2332438, (2Z,4S,7R,8R)-4,7,8-trihydroxy-3,7-dimethyl-10-propan-2-ylidenecyclodec-2-en-1-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2Z,4S,7R,8R)-4,7,8-trihydroxy-3,7-dimethyl-10-propan-2-ylidenecyclodec-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGMVUQMPIYDZOG-PVPCMPRFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.511 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.841 |
| Compound Name | Heyneanone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0014885999999996 |
| Inchi | InChI=1S/C15H24O4/c1-9(2)11-8-14(18)15(4,19)6-5-12(16)10(3)7-13(11)17/h7,12,14,16,18-19H,5-6,8H2,1-4H3/b10-7-/t12-,14+,15+/m0/s1 |
| Smiles | C/C/1=C/C(=O)C(=C(C)C)C[C@H]([C@](CC[C@@H]1O)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all