(2S)-5,7-dihydroxy-2-(3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-dihydrochromen-4-one
PubChem CID: 25147601
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| Compound Synonyms | CHEMBL457525, BDBM50274940, (2S)-3'',5,7-trihydroxy-8''-methoxy-2'',2''-dimethyl-2,6''-bichroman-4-one |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| 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-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 2.7 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTNJCCKJJVLCTO-BUSXIPJBSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.039 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.913 |
| Compound Name | (2S)-5,7-dihydroxy-2-(3-hydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.134422857142858 |
| Inchi | InChI=1S/C21H22O7/c1-21(2)18(25)6-11-4-10(5-17(26-3)20(11)28-21)15-9-14(24)19-13(23)7-12(22)8-16(19)27-15/h4-5,7-8,15,18,22-23,25H,6,9H2,1-3H3/t15-,18?/m0/s1 |
| Smiles | CC1(C(CC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)OC)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