Broussonetone B
PubChem CID: 25157279
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL574535, BROUSSONETONE B, BDBM50298233, 7beta,16alpha,17-trihydroxy-ent-kauran-6-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 572.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | O42713 |
| Iupac Name | (1R,2R,4R,9S,10S,13S,14R)-2,14-dihydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DXKOYDRYFOHLGA-DOJQOKQASA-N |
| Fcsp3 | 0.95 |
| Logs | -3.44 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.723 |
| Compound Name | Broussonetone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5674264000000004 |
| Inchi | InChI=1S/C20H32O4/c1-17(2)7-4-8-18(3)13-6-5-12-9-19(13,10-20(12,24)11-21)16(23)14(22)15(17)18/h12-13,15-16,21,23-24H,4-11H2,1-3H3/t12-,13-,15+,16-,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C(=O)[C@@H]([C@]34[C@H]2CC[C@@H](C3)[C@](C4)(CO)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all