Haedoxan A
| PubChem CID | 14333747 |
| Molecular Formula | C33H34O14 |
| Structure |
|
| Synonyms |
Haedoxan A
Haedoxan 6-[3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-[(4,6-dimethoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol 1-hydroxy-2-((2,6-dimethoxy-3,4-methylenedioxyphenyl)oxy)-6-(6'-methoxy-2'-methoxymethyl-3'-(3,4-methylenedioxy)phenyl)-2',3'-dihydro-l',4'-benzodioxin-7'-yl)-3,7-dioxabicyclo(3.3.0)octane BCP12687 |
Computed Descriptors
| IUPAC Name | 6-[3-(1,3-benzodioxol-5-yl)-6-methoxy-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-3-[(4,6-dimethoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol |
| SMILES | COCC1C(OC2=C(O1)C=C(C(=C2)OC)C3C4COC(C4(CO3)O)OC5=C(C=C6C(=C5OC)OCO6)OC)C7=CC8=C(C=C7)OCO8 |
| Canonical SMILES | COCC1C(OC2=C(O1)C=C(C(=C2)OC)C3C4COC(C4(CO3)O)OC5=C(C=C6C(=C5OC)OCO6)OC)C7=CC8=C(C=C7)OCO8 |
| InChI | InChI=1S/C33H34O14/c1-35-12-26-27(16-5-6-19-21(7-16)42-14-41-19)46-23-9-20(36-2)17(8-22(23)45-26)28-18-11-39-32(33(18,34)13-40-28)47-30-24(37-3)10-25-29(31(30)38-4)44-15-43-25/h5-10,18,26-28,32,34H,11-15H2,1-4H3 |
| InChIKey | SVQIUEXUTJVJTM-UHFFFAOYSA-N |
Computed Properties
Show more
| Molecular Weight | 654.6 g/mol |
| XLogP3 | 3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 9 |
| Exact Mass | 654.195 |
| Monoisotopic Mass | 654.195 |
| Topological Polar Surface Area | 140 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Complexity | 1070 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
1 pairs of Verified P450 and Haedoxan A
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Aedes albopictus | CYP304A1 | R,D |