Demethylaristofolin E
PubChem CID: 11780432
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| Compound Synonyms | DEMETHYLARISTOFOLIN E, 3,4-methylenedioxyphenanthrene-1-carboxylic acid, Naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid, naphtho(2,1-g)(1,3)benzodioxole-5-carboxylic acid, Aristolate II, CHEMBL512559, 70195-23-2 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 396.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | naphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C16H10O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKUQFQPHGUCFMU-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Demethylaristofolin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.058 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 266.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.311562399999999 |
| Inchi | InChI=1S/C16H10O4/c17-16(18)12-7-13-15(20-8-19-13)14-10-4-2-1-3-9(10)5-6-11(12)14/h1-7H,8H2,(H,17,18) |
| Smiles | C1OC2=C(O1)C3=C(C=CC4=CC=CC=C43)C(=C2)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Manshuriensis (Plant) Rel Props:Source_db:cmaup_ingredients