Sigmoidin F
PubChem CID: 164215
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| Compound Synonyms | Sigmoidin F, 126005-97-8, 0IK34IT82U, CHEMBL229222, (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one, (2,6'-Bi-2H-1-benzopyran)-4(3H)-one, 5,7,8'-trihydroxy-2',2'-dimethyl-7'-(3-methyl-2-butenyl)-, (R)-, (2,6'-BI-2H-1-BENZOPYRAN)-4(3H)-ONE, 5,7,8'-TRIHYDROXY-2',2'-DIMETHYL-7'-(3-METHYL-2-BUTEN-1-YL)-, (2R)-, (2R)-2-(2,2-DIMETHYL-7-(3-METHYLBUT-2-ENYL)-8-OXIDANYL-CHROMEN-6-YL)-5,7-BIS(OXIDANYL)-2,3-DIHYDROCHROMEN-4-ONE, (2R)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl)-2,3-dihydrochromen-4-one, UNII-0IK34IT82U, DTXSID90925374, BDBM50212398, 5,7,8'-Trihydroxy-2',2'-dimethyl-7'-(3-methylbut-2-en-1-yl)-2,3-dihydro-2'H,4H-[2,6'-bi-1-benzopyran]-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2R)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-7-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPVMLODCRMLWMB-HXUWFJFHSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.245 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.983 |
| Compound Name | Sigmoidin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.849009012903227 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-6-16-17(9-14-7-8-25(3,4)31-24(14)23(16)29)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3/t20-/m1/s1 |
| Smiles | CC(=CCC1=C(C=C2C=CC(OC2=C1O)(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