Combretanone G
PubChem CID: 51041526
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| Compound Synonyms | Combretanone G, CHEBI:70001, CHEMBL1689266, DTXSID801192086, Q27138344, (23E)-7beta-hydroxy-25-methoxy-9beta,19-cyclolanost-23-en-3-one, (7I(2),23E)-7-Hydroxy-25-methoxy-9,19-cyclolanost-23-en-3-one, 1268242-89-2 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | O14763 |
| Iupac Name | (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-15-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSQJXRKLAZZNHC-OLKLHFONSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -5.597 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.069 |
| Compound Name | Combretanone G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.731475600000001 |
| Inchi | InChI=1S/C31H50O3/c1-20(10-9-13-26(2,3)34-8)21-11-14-29(7)25-22(32)18-23-27(4,5)24(33)12-15-30(23)19-31(25,30)17-16-28(21,29)6/h9,13,20-23,25,32H,10-12,14-19H2,1-8H3/b13-9+/t20-,21-,22+,23+,25+,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all