Rabdoternin D
PubChem CID: 44445758
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | rabdoternin D, CHEMBL253547, 155969-81-6 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5S,7R,8R,9R,10S,11R,18R)-3,7,9,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SCQGHCFEGSHMDK-WFAOESQHSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -3.477 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.11 |
| Compound Name | Rabdoternin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.473744200000001 |
| Inchi | InChI=1S/C22H32O7/c1-10-12-8-13(24)14-20-7-5-6-19(3,4)15(20)18(29-11(2)23)22(27,28-9-20)21(14,16(10)25)17(12)26/h12-18,24-27H,1,5-9H2,2-4H3/t12-,13-,14-,15+,16+,17+,18-,20+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@@]1([C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)[C@H]5O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Ternifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients