Combretanone A
PubChem CID: 51041106
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Combretanone A, CHEBI:69995, (23R*,24R*)-7beta,23,24,25-tetrahydroxy-9beta,19-cyclolanostan-3-one, (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-((2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-one, (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one, Q27138338 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7,7,12,16-tetramethyl-15-[(2R,4R,5R)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOMSTXFUASXCDL-MUQQDHFJSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Combretanone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.494595000000002 |
| Inchi | InChI=1S/C30H50O5/c1-17(14-20(32)24(34)26(4,5)35)18-8-10-28(7)23-19(31)15-21-25(2,3)22(33)9-11-29(21)16-30(23,29)13-12-27(18,28)6/h17-21,23-24,31-32,34-35H,8-16H2,1-7H3/t17-,18-,19+,20-,21+,23+,24-,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@H](C(C)(C)O)O)O)[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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all