Schizolaenone B
PubChem CID: 11466031
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| Compound Synonyms | schizolaenone B, CHEBI:66434, (2S)-5,7,3',4'-tetrahydroxy-6-(3-methyl-but-2-enyl)-3'-(geranyl)flavanone, (2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-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]-4,5-dihydroxyphenyl]-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)-4,5-dihydroxyphenyl)-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)-4,5-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one, CHEMBL479869, Q27134995, 849665-21-0 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| 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]-4,5-dihydroxyphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFIGQOMCYZOIQK-XBPZWBIKSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.897 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.101 |
| Compound Name | Schizolaenone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.495361066666669 |
| Inchi | InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-13-21(14-25(33)29(20)34)26-16-24(32)28-27(36-26)15-23(31)22(30(28)35)12-9-18(3)4/h7,9-10,13-15,26,31,33-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/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)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Castanopsis Hystrix (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Citrus Hystrix (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Genista Hystrix (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Schizolaena Hystrix (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all