(2S)-5,7-dihydroxy-2-[3,4,8-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-2,3-dihydrochromen-4-one
PubChem CID: 44589219
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| Compound Synonyms | CHEMBL458620, BDBM50274943, (2S)-3'',4'',5,7,8''-pentahydroxy-2'',2''-dimethyl-7''-(3-methylbut-2-enyl)-2,6''-bichroman-4-one |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[3,4,8-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 3.2 |
| Molecular Formula | C25H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNJVHHYFXJIZHZ-IYHNFFKESA-N |
| Fcsp3 | 0.4 |
| Logs | -3.423 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.735 |
| Compound Name | (2S)-5,7-dihydroxy-2-[3,4,8-trihydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.76363510909091 |
| Inchi | InChI=1S/C25H28O8/c1-11(2)5-6-13-14(9-15-22(30)24(31)25(3,4)33-23(15)21(13)29)18-10-17(28)20-16(27)7-12(26)8-19(20)32-18/h5,7-9,18,22,24,26-27,29-31H,6,10H2,1-4H3/t18-,22?,24?/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C(C(C(O2)(C)C)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all