Grandilobatin D
PubChem CID: 44585760
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| Compound Synonyms | GRANDILOBATIN D, CHEMBL505373, (3E,7E,9E,13S)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one, 1033611-50-5 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3E,7E,9E,13S)-10-(2-hydroxypropan-2-yl)-3,7,13-trimethylcyclotetradeca-3,7,9-trien-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KECRMPBXABTDAG-OKTAHGQMSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.313 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.737 |
| Compound Name | Grandilobatin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.7785388 |
| Inchi | InChI=1S/C20H32O2/c1-15-7-6-8-16(2)13-19(21)14-17(3)10-12-18(11-9-15)20(4,5)22/h8-9,11,17,22H,6-7,10,12-14H2,1-5H3/b15-9+,16-8+,18-11+/t17-/m0/s1 |
| Smiles | C[C@H]1CC/C(=C\C=C(\CC/C=C(/CC(=O)C1)\C)/C)/C(C)(C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ehretia Aspera (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gynochthodes Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all