3-(4-hydroxy-3-methoxyphenyl)-1-[(3R)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4',4',7-tetramethylspiro[3,4,4a,5,6,8a-hexahydrochromene-2,2'-3H-pyran]-5'-yl]propan-1-one
PubChem CID: 102230686
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-(4-hydroxy-3-methoxyphenyl)-1-[(3R)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4',4',7-tetramethylspiro[3,4,4a,5,6,8a-hexahydrochromene-2,2'-3H-pyran]-5'-yl]propan-1-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C36H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOKBENGMJOKQTO-AUZZRSQKSA-N |
| Fcsp3 | 0.4722222222222222 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 3-(4-hydroxy-3-methoxyphenyl)-1-[(3R)-6'-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-3,4',4',7-tetramethylspiro[3,4,4a,5,6,8a-hexahydrochromene-2,2'-3H-pyran]-5'-yl]propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.309 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 588.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 588.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.48420582790698 |
| Inchi | InChI=1S/C36H44O7/c1-22-7-12-26-18-23(2)36(43-31(26)17-22)21-35(3,4)34(29(39)15-10-24-8-13-27(37)32(19-24)40-5)30(42-36)16-11-25-9-14-28(38)33(20-25)41-6/h8-9,11,13-14,16-17,19-20,23,26,31,37-38H,7,10,12,15,18,21H2,1-6H3/b16-11+/t23-,26?,31?,36?/m1/s1 |
| Smiles | C[C@@H]1CC2CCC(=CC2OC13CC(C(=C(O3)/C=C/C4=CC(=C(C=C4)O)OC)C(=O)CCC5=CC(=C(C=C5)O)OC)(C)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients