Dodoviscin D
PubChem CID: 57409965
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| Compound Synonyms | dodoviscin D, 2-(3-((2S)-2,3-dihydroxy-3-methylbutyl)-4-hydroxy-5-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-3,6-dimethoxychromen-4-one, 2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3,6-dimethoxychromen-4-one, CHEMBL2037150 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 846.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-3,6-dimethoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYRNVVMPKVKDKR-IBGZPJMESA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -3.538 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.472 |
| Compound Name | Dodoviscin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.10046168888889 |
| Inchi | InChI=1S/C27H32O9/c1-13(2)7-8-14-9-16(10-15(21(14)30)11-19(29)27(3,4)33)24-26(35-6)23(32)20-18(36-24)12-17(28)25(34-5)22(20)31/h7,9-10,12,19,28-31,33H,8,11H2,1-6H3/t19-/m0/s1 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)C[C@@H](C(C)(C)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all