Undulifoline
PubChem CID: 44561426
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| Compound Synonyms | undulifoline, CHEBI:70506, C20H24N2O3, Methyl (2R,6S,7S,12R)-3-methyl-10-oxa-3,14-diazapentacyclo(11.7.0.0,.0,.0,)icosa-1(13),15,17,19-tetraene-12-carboxylic acid, Methyl (2R,6S,7S,12R)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.0,.0,.0,]icosa-1(13),15,17,19-tetraene-12-carboxylic acid, methyl (2R,6S,7S,12S)-3-methyl-10-oxa-3,14-diazapentacyclo(11.7.0.02,7.06,12.015,20)icosa-1(13),15,17,19-tetraene-12-carboxylate, methyl (2R,6S,7S,12S)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate, CHEMBL459209, BDBM50593480, Q27138839, 142750-31-0 |
|---|---|
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R,6S,7S,12S)-3-methyl-10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITRBOGBMPGNZBO-AJRGADBESA-N |
| Fcsp3 | 0.55 |
| Logs | -1.993 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.714 |
| Compound Name | Undulifoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3450226 |
| Inchi | InChI=1S/C20H24N2O3/c1-22-9-7-14-12-8-10-25-11-20(14,19(23)24-2)18-16(17(12)22)13-5-3-4-6-15(13)21-18/h3-6,12,14,17,21H,7-11H2,1-2H3/t12-,14-,17+,20-/m0/s1 |
| Smiles | CN1CC[C@H]2[C@H]3[C@@H]1C4=C([C@@]2(COCC3)C(=O)OC)NC5=CC=CC=C54 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Source_db:cmaup_ingredients