Pterodontoside A
PubChem CID: 10621611
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| Compound Synonyms | Pterodontoside A, Compound NP-023313, DTXSID101348993, AKOS040737479 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 2-[(2R,4aR,5R,8S)-4a,8-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKZZXWNFVQXXFN-QHJPBWEBSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.233 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.792 |
| Compound Name | Pterodontoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6658698000000003 |
| Inchi | InChI=1S/C21H32O8/c1-10-4-5-15(29-20-18(25)17(24)16(23)14(9-22)28-20)21(3)7-6-12(8-13(10)21)11(2)19(26)27/h8,10,12,14-18,20,22-25H,2,4-7,9H2,1,3H3,(H,26,27)/t10-,12+,14+,15+,16+,17-,18+,20-,21+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@]2(C1=C[C@@H](CC2)C(=C)C(=O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laggera Pterodonta (Plant) Rel Props:Source_db:cmaup_ingredients