Combretanone B
PubChem CID: 51041309
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| Compound Synonyms | Combretanone B, CHEBI:69996, (23R*,24S*)-7beta,23,24,25,28-pentahydroxy-9beta,19-cyclolanostan-3-one, (1S,3R,7R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-((2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecan-6-one, (1S,3R,7R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one, Q27138339 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | KIGVCZYFPXRACV-WRPPEDOYSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | Combretanone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.361 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.7 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,8R,10S,11S,12S,15R,16R)-10-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-[(2R,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.105688800000002 |
| Inchi | InChI=1S/C30H50O6/c1-17(13-20(33)24(35)25(2,3)36)18-7-9-28(6)23-19(32)14-21-26(4,16-31)22(34)8-10-29(21)15-30(23,29)12-11-27(18,28)5/h17-21,23-24,31-33,35-36H,7-16H2,1-6H3/t17-,18-,19+,20-,21+,23+,24+,26+,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)[C@@]5(C)CO)O)C)C |
| Xlogp | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H50O6 |
- 1. Outgoing r'ship
FOUND_INto/from Combretum Quadrangulare (Plant) Rel Props:Source_db:npass_chem_all