Sigmoidin E
PubChem CID: 195173
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| Compound Synonyms | Sigmoidin E, Sigmoidin-E, 116174-67-5, CHEMBL470655, (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one, (2,6'-Bi-2H-1-benzopyran)-4(3H)-one, 5,7-dihydroxy-2',2'-dimethyl-8'-(3-methyl-2-butenyl)-, (S)-, (2S)-2-(2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl)-5,7-dihydroxy-2,3-dihydrochromen-4-one, DTXSID50921953, BDBM50241819, 5,7-Dihydroxy-2',2'-dimethyl-8'-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-[2,6'-bi-1-benzopyran]-4-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.6 |
| Molecular Formula | C25H26O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKTMJKHXYHXNKU-NRFANRHFSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.249 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.482 |
| Compound Name | Sigmoidin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9861636 |
| Inchi | InChI=1S/C25H26O5/c1-14(2)5-6-15-9-17(10-16-7-8-25(3,4)30-24(15)16)21-13-20(28)23-19(27)11-18(26)12-22(23)29-21/h5,7-12,21,26-27H,6,13H2,1-4H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)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 - 2. Outgoing r'ship
FOUND_INto/from Erythrina Sigmoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all