Camphoratin H
PubChem CID: 50900843
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Camphoratin H, CHEBI:70307, (4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-((2R)-6-methyl-5-methylideneheptan-2-yl)-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta(a)phenanthrene-3,11-dione, (4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione, CHEMBL1641971, Q27138649 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Is Pains | False |
| Molecular Formula | C29H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYSIOTAFSDKQCL-TVLOBTIESA-N |
| Fcsp3 | 0.7931034482758621 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Camphoratin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.334 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 424.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.741947800000002 |
| Inchi | InChI=1S/C29H44O2/c1-17(2)18(3)8-9-19(4)22-12-13-24-21-10-11-23-20(5)25(30)14-15-28(23,6)27(21)26(31)16-29(22,24)7/h17,19-20,22-24H,3,8-16H2,1-2,4-7H3/t19-,20+,22-,23+,24+,28+,29-/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients