(2R,3R)-2-[3,4-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID: 15232524
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| Compound Synonyms | CHEMBL515359 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R)-2-[3,4-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C30H36O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDKWTXSGQOKXGP-MFMCTBQISA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.92 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.575 |
| Compound Name | (2R,3R)-2-[3,4-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.345188200000003 |
| Inchi | InChI=1S/C30H36O7/c1-15(2)7-10-18-13-23(33)26(34)20(12-9-17(5)6)24(18)30-28(36)27(35)25-22(32)14-21(31)19(29(25)37-30)11-8-16(3)4/h7-9,13-14,28,30-34,36H,10-12H2,1-6H3/t28-,30+/m0/s1 |
| Smiles | CC(=CCC1=CC(=C(C(=C1[C@@H]2[C@H](C(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)CC=C(C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients