Sigmoidin D
PubChem CID: 129362
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| Compound Synonyms | Sigmoidin D, Sigmoidin-D, 106533-44-2, (2S)-2-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, CHEMBL516331, DTXSID60147642, (2,6'-Bi-4H-1-Benzopyran)-4-one, 2,2',3,3'-tetrahydro-3',5,7,8'-tetrahydroxy-2',2'-dimethyl-, (S-(R*,R*))-, (2S)-2-((3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, DTXCID7070133, CHEBI:186854, BDBM50274968 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-2-[(3S)-3,8-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASQDBJSRWIDYKK-RDJZCZTQSA-N |
| Fcsp3 | 0.35 |
| Logs | -4.03 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.797 |
| Compound Name | Sigmoidin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.062201488888889 |
| Inchi | InChI=1S/C20H20O7/c1-20(2)17(25)5-10-3-9(4-14(24)19(10)27-20)15-8-13(23)18-12(22)6-11(21)7-16(18)26-15/h3-4,6-7,15,17,21-22,24-25H,5,8H2,1-2H3/t15-,17-/m0/s1 |
| Smiles | CC1([C@H](CC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)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