6,7-O,O-Demethylene-6,7-O,O-dimethylepipodophyllotoxin
PubChem CID: 10094206
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| Compound Synonyms | CHEMBL2288932, 6,7-O,O-DEMETHYLENE-6,7-O,O-DIMETHYLEPIPODOPHYLLOTOXIN |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4S,9R,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JQNGRAVMNACCCG-MYDCNYLUSA-N |
| Fcsp3 | 0.4347826086956521 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 6,7-O,O-Demethylene-6,7-O,O-dimethylepipodophyllotoxin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7474602129032273 |
| Inchi | InChI=1S/C23H26O8/c1-26-15-8-12-13(9-16(15)27-2)21(24)14-10-31-23(25)20(14)19(12)11-6-17(28-3)22(30-5)18(7-11)29-4/h6-9,14,19-21,24H,10H2,1-5H3/t14-,19+,20-,21+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Sieversiana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Podophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients