Dendromoniliside C
PubChem CID: 11812311
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| Compound Synonyms | DENDROMONILISIDE C, (1S,2R,4S,5R,6R,7R,8S,11R)-7-hydroxy-6-methyl-11-propan-2-yl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(9-oxatricyclo(6.2.1.02,6)undecane-5,2'-oxirane)-10-one, (1S,2R,4S,5R,6R,7R,8S,11R)-7-hydroxy-6-methyl-11-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[9-oxatricyclo[6.2.1.02,6]undecane-5,2'-oxirane]-10-one, CHEMBL508228, 603995-10-4 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,4S,5R,6R,7R,8S,11R)-7-hydroxy-6-methyl-11-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[9-oxatricyclo[6.2.1.02,6]undecane-5,2'-oxirane]-10-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Is Pains | False |
| Molecular Formula | C21H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDOXHFZQCMWZFW-MZUJOSMLSA-N |
| Fcsp3 | 0.9523809523809524 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Dendromoniliside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.2 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 444.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7080574000000002 |
| Inchi | InChI=1S/C21H32O10/c1-7(2)11-12-8-4-10(30-19-15(25)14(24)13(23)9(5-22)29-19)21(6-28-21)20(8,3)17(26)16(11)31-18(12)27/h7-17,19,22-26H,4-6H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,15-,16+,17+,19+,20-,21-/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H]2[C@H]3C[C@@H]([C@@]4([C@]3([C@H]([C@H]1OC2=O)O)C)CO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients