Macaflavanone A
PubChem CID: 25159226
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Macaflavanone A, (8S)-8-(2-((2E)-3,7-dimethylocta-2,6-dienyl)-3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano(3,2-g)chromen-6-one, (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5-hydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one, CHEMBL575211, 1075194-59-0 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8S)-8-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5-hydroxy-2,2-dimethyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Is Pains | True |
| Molecular Formula | C30H36O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKXNHDOOHYNYTO-AVQBUJNVSA-N |
| Fcsp3 | 0.4333333333333333 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Macaflavanone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.251 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | -7.249361066666669 |
| Inchi | InChI=1S/C30H36O6/c1-17(2)7-6-8-18(3)9-10-20-19(11-12-22(31)28(20)33)24-15-23(32)27-26(35-24)16-25-21(29(27)34)13-14-30(4,5)36-25/h7,9,11-12,16,24,31,33-34H,6,8,10,13-15H2,1-5H3/b18-9+/t24-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C4C(=C3O)CCC(O4)(C)C)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients