Picrodendrin A
PubChem CID: 11969880
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| Compound Synonyms | Picrodendrin A, NSC633054, NSC-633054 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 899.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3S,3'E,5R,8S,9S,12R)-2,12-dihydroxy-3'-(2-hydroxy-1-methoxyethylidene)-8-methoxy-7-methyl-12-propan-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,5'-oxolane]-2',11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C21H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZKNMGZZFOYTHQ-HHEBLQJKSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.059 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.084 |
| Compound Name | Picrodendrin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.4814590000000007 |
| Inchi | InChI=1S/C21H28O10/c1-8(2)20(25)11-17(24)30-14(20)12(28-5)18(3)19(13-15(29-13)21(11,18)26)6-9(16(23)31-19)10(7-22)27-4/h8,11-15,22,25-26H,6-7H2,1-5H3/b10-9+/t11-,12+,13+,14-,15-,18?,19?,20+,21?/m0/s1 |
| Smiles | CC(C)[C@@]1([C@@H]2[C@H](C3(C4(C/C(=C(/CO)\OC)/C(=O)O4)[C@H]5[C@@H](C3([C@H]1C(=O)O2)O)O5)C)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients