Nemerosin
PubChem CID: 11661256
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| Compound Synonyms | Nemerosin, (3Z)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one, 17187-79-0, CHEMBL4283248, SCHEMBL12439964, AKOS040735573, DA-76076, DB-344979, (Z)-4-(benzo[d][1,3]dioxol-5-ylmethyl)-3-(3,4,5-trimethoxybenzylidene)dihydrofuran-2(3H)-one, 73465-37-9 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3Z)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CJLVKDPRUXBTJQ-APSNUPSMSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -5.197 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.676 |
| Compound Name | Nemerosin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.563955096551725 |
| Inchi | InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7- |
| Smiles | COC1=CC(=CC(=C1OC)OC)/C=C\2/C(COC2=O)CC3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients