Isoelaeocarpine
PubChem CID: 44423026
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| Compound Synonyms | Isoelaeocarpine, (6aS,12aR,12bR)-11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno(2,3-g)indolizin-12-one, (6aS,12aR,12bR)-11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno[2,3-g]indolizin-12-one, CHEMBL608812, BDBM50531239 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCC3C21 |
| Np Classifier Class | Chromones |
| Deep Smiles | Ccccccc6C=O)[C@H][C@@H]O6)CCN[C@@H]6CCC5 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCN3CCCC3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 383.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P41143, P06276 |
| Iupac Name | (6aS,12aR,12bR)-11-methyl-1,2,3,5,6,6a,12a,12b-octahydrochromeno[2,3-g]indolizin-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT271 |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H19NO2 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC2CCN3CCCC3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXTYYNIKCKARPP-OSAQELSMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5625 |
| Logs | -3.37 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.962 |
| Synonyms | isoelaeocarpine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cC(C)=O, cOC |
| Compound Name | Isoelaeocarpine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 257.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 257.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 257.329 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2819488105263153 |
| Inchi | InChI=1S/C16H19NO2/c1-10-4-2-6-12-14(10)16(18)15-11-5-3-8-17(11)9-7-13(15)19-12/h2,4,6,11,13,15H,3,5,7-9H2,1H3/t11-,13+,15-/m1/s1 |
| Smiles | CC1=C2C(=CC=C1)O[C@H]3CCN4CCC[C@@H]4[C@H]3C2=O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Elaeocarpus Serratus (Plant) Rel Props:Reference:ISBN:9770972795006