Dendromoniliside A
PubChem CID: 44559639
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| Compound Synonyms | DENDROMONILISIDE A, (1R,2S,3S,5S,6S,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxytricyclo(4.4.0.02,8)decan-7-one, (1R,2S,3S,5S,6S,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one, CHEMBL453294, 603995-08-0 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,3S,5S,6S,8S)-5-(2-hydroxypropan-2-yl)-2,8-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricyclo[4.4.0.02,8]decan-7-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C21H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOFNOWPHWMXFGN-BIRWAAROSA-N |
| Fcsp3 | 0.9523809523809524 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Dendromoniliside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 414.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.019869 |
| Inchi | InChI=1S/C21H34O8/c1-19(2,27)10-7-12(21(4)9-5-6-20(21,3)17(26)13(9)10)29-18-16(25)15(24)14(23)11(8-22)28-18/h9-16,18,22-25,27H,5-8H2,1-4H3/t9-,10+,11-,12+,13+,14-,15+,16-,18+,20-,21-/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@@]1([C@H](C[C@@H]([C@H]3C2=O)C(C)(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| 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