Schizolaenone A
PubChem CID: 11420157
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| Compound Synonyms | schizolaenone A, CHEBI:66433, (2S)-5,7,4'-trihydroxy-6-(3-methyl-but-2-enyl)-3'-(geranyl)flavanone, (2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one, (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, (2S)-2-(3-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-4H-chromen-4-one, (2S)-2-(3-((2E)-3,7-dimethylocta-2,6-dienyl)-4-hydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEMBL516931, NCGC00488473-01, Q27134994, 849665-20-9 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 804.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C30H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NALIGSFHPZUJQO-KIAIXJHNSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.929 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.621 |
| Compound Name | Schizolaenone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.6237148857142865 |
| Inchi | InChI=1S/C30H36O5/c1-18(2)7-6-8-20(5)10-11-21-15-22(12-14-24(21)31)27-17-26(33)29-28(35-27)16-25(32)23(30(29)34)13-9-19(3)4/h7,9-10,12,14-16,27,31-32,34H,6,8,11,13,17H2,1-5H3/b20-10+/t27-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizolaena Hystrix (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all