(1)Benzopyrano(5,4,3-cde)(1,3)dioxolo(4,5-h)(1)benzopyran-5,11-dione, 1,2,3-trimethoxy-
PubChem CID: 125749
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| Compound Synonyms | 69251-99-6, 1,2,3-Tri-O-methyl-7,8-methyleneflavellagic acid, (1)Benzopyrano(5,4,3-cde)(1,3)dioxolo(4,5-h)(1)benzopyran-5,11-dione, 1,2,3-trimethoxy-, CHEMBL4250193, 12,13,14-trimethoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-9,16-dione, 3,4,5-O-Trimethyl-3',4'-O,O-methylidineflavellagic acid, 3,4,5-Tmmf, NSC602666, 1,2,3-Tri-O-methyl-7,8-O,O-methyleneflavellagic acid, 1,2,3-Tri-O-methyl-7,8-methyleneflavellagicacid, DTXSID20219319, UCA25199, BDBM50463334, AKOS040760862, NSC-602666, DA-69373, B845674K103, 3,O-methylene-3',4'-O-dimethyl-5'-methoxyellagic acid |
|---|---|
| Topological Polar Surface Area | 98.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12,13,14-trimethoxy-3,5,10,17-tetraoxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,11,13,15(19)-hexaene-9,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H12O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QQLURXJDJDJYQV-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -5.479 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.28 |
| Compound Name | (1)Benzopyrano(5,4,3-cde)(1,3)dioxolo(4,5-h)(1)benzopyran-5,11-dione, 1,2,3-trimethoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.048 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.048 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 372.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2236855185185185 |
| Inchi | InChI=1S/C18H12O9/c1-21-12-10-9-8-6(17(19)26-14(9)16(23-3)15(12)22-2)4-7-11(25-5-24-7)13(8)27-18(10)20/h4H,5H2,1-3H3 |
| Smiles | COC1=C(C(=C2C3=C1C(=O)OC4=C3C(=CC5=C4OCO5)C(=O)O2)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients