Loukacinol B
PubChem CID: 10825510
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| Compound Synonyms | Loukacinol B, (1R,6R,7R,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo(8.2.1.01,6.07,11)tridec-2-en-4-one, (1R,6R,7R,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-4-one, CHEMBL520763, 256234-18-1 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,6R,7R,10R,11R)-11-(hydroxymethyl)-3,6,7-trimethyl-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTGHJWMKLMSJIQ-KJWHEZOQSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.0 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.914 |
| Compound Name | Loukacinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8663901999999999 |
| Inchi | InChI=1S/C15H20O4/c1-9-6-15-13(3,7-10(9)17)12(2)5-4-11(18-15)14(12,8-16)19-15/h6,11,16H,4-5,7-8H2,1-3H3/t11-,12-,13-,14-,15-/m1/s1 |
| Smiles | CC1=C[C@]23[C@](CC1=O)([C@]4(CC[C@H]([C@]4(O2)CO)O3)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients